(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane

C277H387N59O115S4 — CID 158685969

IUPAC(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane
SMILESC.[H]/N=c1\[nH]c(C)nc2ncc(CCc3ccc(C(=O)C[C@@H](CCC(=O)N[C@@H](CCCCNC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)OC)C(=O)O)cc3)nc12.[H]/N=c1\[nH]c(N)nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)CCCSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)cc3)cc12.[H]/N=c1\[nH]c(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OC(C)CSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C(=O)O)cc3)nc12
InChIInChI=1S/C94H131N19O38.C92H127N19O38S2.C90H125N21O39S2.CH4/c1-44-104-83(95)75-84(105-44)102-35-53(106-75)17-8-45-6-9-46(10-7-45)60(118)34-51(91(146)147)16-27-72(130)108-59(93(150)151-2)5-3-4-30-97-86(141)49(14-25-70(128)100-39-64(122)78(136)81(139)67(125)42-115)32-61(119)56(22-28-73(131)132)110-89(144)50(15-26-71(129)101-40-65(123)79(137)82(140)68(126)43-116)33-62(120)57(23-29-74(133)134)109-88(143)48(13-24-69(127)99-38-63(121)77(135)80(138)66(124)41-114)31-55(117)20-21-58(92(148)149)111-87(142)47-11-18-52(19-12-47)98-36-54-37-103-85-76(107-54)90(145)113-94(96)112-85;93-81-52-28-42(3-16-53(52)108-91(94)109-81)32-96-48-11-4-43(5-12-48)83(140)103-54(18-24-71(128)129)59(116)2-1-27-150-151-41-58(90(148)149)107-87(144)47(10-23-70(127)100-37-64(121)77(136)80(139)67(124)40-114)31-61(118)56(20-26-73(132)133)105-86(143)46(9-22-69(126)99-36-63(120)76(135)79(138)66(123)39-113)30-60(117)55(19-25-72(130)131)104-85(142)45(8-21-68(125)98-35-62(119)75(134)78(137)65(122)38-112)29-51(115)15-17-57(89(146)147)106-84(141)44-6-13-49(14-7-44)97-33-50-34-101-82-74(102-50)88(145)111-92(95)110-82;1-39(150-68(131)23-17-53(87(146)147)106-81(139)41-4-9-45(10-5-41)94-27-47-29-99-78-69(101-47)77(91)108-89(92)109-78)37-151-152-38-54(88(148)149)107-84(142)44(8-20-65(126)98-33-59(120)73(134)76(137)62(123)36-114)26-56(117)51(16-22-67(129)130)104-83(141)43(7-19-64(125)97-32-58(119)72(133)75(136)61(122)35-113)25-55(116)50(15-21-66(127)128)103-82(140)42(6-18-63(124)96-31-57(118)71(132)74(135)60(121)34-112)24-49(115)13-14-52(86(144)145)105-80(138)40-2-11-46(12-3-40)95-28-48-30-100-79-70(102-48)85(143)111-90(93)110-79;/h6-7,9-12,18-19,35,37,48-51,56-59,63-68,77-82,98,114-116,121-126,135-140H,3-5,8,13-17,20-34,36,38-43H2,1-2H3,(H,97,141)(H,99,127)(H,100,128)(H,101,129)(H,108,130)(H,109,143)(H,110,144)(H,111,142)(H,131,132)(H,133,134)(H,146,147)(H,148,149)(H2,95,102,104,105)(H3,96,103,112,113,145);3-7,11-14,16,28,34,45-47,54-58,62-67,75-80,96-97,112-114,119-124,134-139H,1-2,8-10,15,17-27,29-33,35-41H2,(H,98,125)(H,99,126)(H,100,127)(H,103,140)(H,104,142)(H,105,143)(H,106,141)(H,107,144)(H,128,129)(H,130,131)(H,132,133)(H,146,147)(H,148,149)(H4,93,94,108,109)(H3,95,101,110,111,145);2-5,9-12,29-30,39,42-44,50-54,57-62,71-76,94-95,112-114,118-123,132-137H,6-8,13-28,31-38H2,1H3,(H,96,124)(H,97,125)(H,98,126)(H,103,140)(H,104,141)(H,105,138)(H,106,139)(H,107,142)(H,127,128)(H,129,130)(H,144,145)(H,146,147)(H,148,149)(H4,91,92,99,108,109)(H3,93,100,110,111,143);1H4/t48?,49?,50?,51-,56+,57+,58+,59+,63+,64+,65+,66-,67-,68-,77-,78-,79-,80-,81-,82-;45-,46-,47-,54+,55-,56-,57+,58-,62+,63+,64+,65-,66-,67-,75-,76-,77-,78-,79-,80-;39?,42?,43-,44-,50-,51-,52+,53+,54-,57+,58+,59+,60-,61-,62-,71-,72-,73-,74-,75-,76-;/m111./s1
InChIKeyIFSXDZSAPJVSGD-JEOSLHDESA-N
MW6511.71 g/mol
LogP-26.15
Rot. Bonds217

About (2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane

(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane (PubChem CID 158685969) has the molecular formula C277H387N59O115S4 and a molecular weight of 6511.71 g/mol. Its IUPAC name is (2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane.

Molecular Properties

Compound Name(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane
PubChem CID158685969
Molecular FormulaC277H387N59O115S4
Molecular Weight6511.71 g/mol
Exact Mass6507.51
IUPAC Name(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane
SMILESC.[H]/N=c1\[nH]c(C)nc2ncc(CCc3ccc(C(=O)C[C@@H](CCC(=O)N[C@@H](CCCCNC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)OC)C(=O)O)cc3)nc12.[H]/N=c1\[nH]c(N)nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)CCCSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)cc3)cc12.[H]/N=c1\[nH]c(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OC(C)CSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C(=O)O)cc3)nc12
InChIInChI=1S/C94H131N19O38.C92H127N19O38S2.C90H125N21O39S2.CH4/c1-44-104-83(95)75-84(105-44)102-35-53(106-75)17-8-45-6-9-46(10-7-45)60(118)34-51(91(146)147)16-27-72(130)108-59(93(150)151-2)5-3-4-30-97-86(141)49(14-25-70(128)100-39-64(122)78(136)81(139)67(125)42-115)32-61(119)56(22-28-73(131)132)110-89(144)50(15-26-71(129)101-40-65(123)79(137)82(140)68(126)43-116)33-62(120)57(23-29-74(133)134)109-88(143)48(13-24-69(127)99-38-63(121)77(135)80(138)66(124)41-114)31-55(117)20-21-58(92(148)149)111-87(142)47-11-18-52(19-12-47)98-36-54-37-103-85-76(107-54)90(145)113-94(96)112-85;93-81-52-28-42(3-16-53(52)108-91(94)109-81)32-96-48-11-4-43(5-12-48)83(140)103-54(18-24-71(128)129)59(116)2-1-27-150-151-41-58(90(148)149)107-87(144)47(10-23-70(127)100-37-64(121)77(136)80(139)67(124)40-114)31-61(118)56(20-26-73(132)133)105-86(143)46(9-22-69(126)99-36-63(120)76(135)79(138)66(123)39-113)30-60(117)55(19-25-72(130)131)104-85(142)45(8-21-68(125)98-35-62(119)75(134)78(137)65(122)38-112)29-51(115)15-17-57(89(146)147)106-84(141)44-6-13-49(14-7-44)97-33-50-34-101-82-74(102-50)88(145)111-92(95)110-82;1-39(150-68(131)23-17-53(87(146)147)106-81(139)41-4-9-45(10-5-41)94-27-47-29-99-78-69(101-47)77(91)108-89(92)109-78)37-151-152-38-54(88(148)149)107-84(142)44(8-20-65(126)98-33-59(120)73(134)76(137)62(123)36-114)26-56(117)51(16-22-67(129)130)104-83(141)43(7-19-64(125)97-32-58(119)72(133)75(136)61(122)35-113)25-55(116)50(15-21-66(127)128)103-82(140)42(6-18-63(124)96-31-57(118)71(132)74(135)60(121)34-112)24-49(115)13-14-52(86(144)145)105-80(138)40-2-11-46(12-3-40)95-28-48-30-100-79-70(102-48)85(143)111-90(93)110-79;/h6-7,9-12,18-19,35,37,48-51,56-59,63-68,77-82,98,114-116,121-126,135-140H,3-5,8,13-17,20-34,36,38-43H2,1-2H3,(H,97,141)(H,99,127)(H,100,128)(H,101,129)(H,108,130)(H,109,143)(H,110,144)(H,111,142)(H,131,132)(H,133,134)(H,146,147)(H,148,149)(H2,95,102,104,105)(H3,96,103,112,113,145);3-7,11-14,16,28,34,45-47,54-58,62-67,75-80,96-97,112-114,119-124,134-139H,1-2,8-10,15,17-27,29-33,35-41H2,(H,98,125)(H,99,126)(H,100,127)(H,103,140)(H,104,142)(H,105,143)(H,106,141)(H,107,144)(H,128,129)(H,130,131)(H,132,133)(H,146,147)(H,148,149)(H4,93,94,108,109)(H3,95,101,110,111,145);2-5,9-12,29-30,39,42-44,50-54,57-62,71-76,94-95,112-114,118-123,132-137H,6-8,13-28,31-38H2,1H3,(H,96,124)(H,97,125)(H,98,126)(H,103,140)(H,104,141)(H,105,138)(H,106,139)(H,107,142)(H,127,128)(H,129,130)(H,144,145)(H,146,147)(H,148,149)(H4,91,92,99,108,109)(H3,93,100,110,111,143);1H4/t48?,49?,50?,51-,56+,57+,58+,59+,63+,64+,65+,66-,67-,68-,77-,78-,79-,80-,81-,82-;45-,46-,47-,54+,55-,56-,57+,58-,62+,63+,64+,65-,66-,67-,75-,76-,77-,78-,79-,80-;39?,42?,43-,44-,50-,51-,52+,53+,54-,57+,58+,59+,60-,61-,62-,71-,72-,73-,74-,75-,76-;/m111./s1
InChIKeyIFSXDZSAPJVSGD-JEOSLHDESA-N
XLogP-26.15
TPSA2985.31 Ų
H-Bond Donors102
H-Bond Acceptors134
Rotatable Bonds217
Heavy Atoms455
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006511.71
LogP ≤ 5-26.15
H-Bond Donors ≤ 5102
H-Bond Acceptors ≤ 10134

Analyze (2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 122677565
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(2R,5R)-7-carboxy-5-[[(4S,7R)-7-carboxy-8-[2-[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]oxyethyldisulfanyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1-[2-[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]oxyethyldisulfanyl]-3-oxoheptan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 149427094
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(2R)-1-[2-[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]oxyethyldisulfanyl]-3-oxopentan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2R,5S)-2-[[2-[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]oxyethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-methylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid
CID 159484089
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid
CID 159100370
(2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[[(2S)-2-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 122677551
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-(methyldisulfanyl)ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 159480014
(2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene
CID 158555046
(2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane
CID 161279449
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(2R)-1-[2-[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]oxyethyldisulfanyl]-3-oxopentan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 159185390
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 160627785
(4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
CID 135189041
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(4S,7R)-9-carboxy-7-(methylcarbamoyl)-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]-methylcarbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 157352871

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane?
The IUPAC name of (2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane (CID 158685969) is (2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane.
What is the SMILES notation for (2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane?
The canonical SMILES for (2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane is C.[H]/N=c1\[nH]c(C)nc2ncc(CCc3ccc(C(=O)C[C@@H](CCC(=O)N[C@@H](CCCCNC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)OC)C(=O)O)cc3)nc12.[H]/N=c1\[nH]c(N)nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)CCCSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)cc3)cc12.[H]/N=c1\[nH]c(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OC(C)CSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C(=O)O)cc3)nc12.
What is the InChIKey of (2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane?
The InChIKey is IFSXDZSAPJVSGD-JEOSLHDESA-N. The full InChI is InChI=1S/C94H131N19O38.C92H127N19O38S2.C90H125N21O39S2.CH4/c1-44-104-83(95)75-84(105-44)102-35-53(106-75)17-8-45-6-9-46(10-7-45)60(118)34-51(91(146)147)16-27-72(130)108-59(93(150)151-2)5-3-4-30-97-86(141)49(14-25-70(128)100-39-64(122)78(136)81(139)67(125)42-115)32-61(119)56(22-28-73(131)132)110-89(144)50(15-26-71(129)101-40-65(123)79(137)82(140)68(126)43-116)33-62(120)57(23-29-74(133)134)109-88(143)48(13-24-69(127)99-38-63(121)77(135)80(138)66(124)41-114)31-55(117)20-21-58(92(148)149)111-87(142)47-11-18-52(19-12-47)98-36-54-37-103-85-76(107-54)90(145)113-94(96)112-85;93-81-52-28-42(3-16-53(52)108-91(94)109-81)32-96-48-11-4-43(5-12-48)83(140)103-54(18-24-71(128)129)59(116)2-1-27-150-151-41-58(90(148)149)107-87(144)47(10-23-70(127)100-37-64(121)77(136)80(139)67(124)40-114)31-61(118)56(20-26-73(132)133)105-86(143)46(9-22-69(126)99-36-63(120)76(135)79(138)66(123)39-113)30-60(117)55(19-25-72(130)131)104-85(142)45(8-21-68(125)98-35-62(119)75(134)78(137)65(122)38-112)29-51(115)15-17-57(89(146)147)106-84(141)44-6-13-49(14-7-44)97-33-50-34-101-82-74(102-50)88(145)111-92(95)110-82;1-39(150-68(131)23-17-53(87(146)147)106-81(139)41-4-9-45(10-5-41)94-27-47-29-99-78-69(101-47)77(91)108-89(92)109-78)37-151-152-38-54(88(148)149)107-84(142)44(8-20-65(126)98-33-59(120)73(134)76(137)62(123)36-114)26-56(117)51(16-22-67(129)130)104-83(141)43(7-19-64(125)97-32-58(119)72(133)75(136)61(122)35-113)25-55(116)50(15-21-66(127)128)103-82(140)42(6-18-63(124)96-31-57(118)71(132)74(135)60(121)34-112)24-49(115)13-14-52(86(144)145)105-80(138)40-2-11-46(12-3-40)95-28-48-30-100-79-70(102-48)85(143)111-90(93)110-79;/h6-7,9-12,18-19,35,37,48-51,56-59,63-68,77-82,98,114-116,121-126,135-140H,3-5,8,13-17,20-34,36,38-43H2,1-2H3,(H,97,141)(H,99,127)(H,100,128)(H,101,129)(H,108,130)(H,109,143)(H,110,144)(H,111,142)(H,131,132)(H,133,134)(H,146,147)(H,148,149)(H2,95,102,104,105)(H3,96,103,112,113,145);3-7,11-14,16,28,34,45-47,54-58,62-67,75-80,96-97,112-114,119-124,134-139H,1-2,8-10,15,17-27,29-33,35-41H2,(H,98,125)(H,99,126)(H,100,127)(H,103,140)(H,104,142)(H,105,143)(H,106,141)(H,107,144)(H,128,129)(H,130,131)(H,132,133)(H,146,147)(H,148,149)(H4,93,94,108,109)(H3,95,101,110,111,145);2-5,9-12,29-30,39,42-44,50-54,57-62,71-76,94-95,112-114,118-123,132-137H,6-8,13-28,31-38H2,1H3,(H,96,124)(H,97,125)(H,98,126)(H,103,140)(H,104,141)(H,105,138)(H,106,139)(H,107,142)(H,127,128)(H,129,130)(H,144,145)(H,146,147)(H,148,149)(H4,91,92,99,108,109)(H3,93,100,110,111,143);1H4/t48?,49?,50?,51-,56+,57+,58+,59+,63+,64+,65+,66-,67-,68-,77-,78-,79-,80-,81-,82-;45-,46-,47-,54+,55-,56-,57+,58-,62+,63+,64+,65-,66-,67-,75-,76-,77-,78-,79-,80-;39?,42?,43-,44-,50-,51-,52+,53+,54-,57+,58+,59+,60-,61-,62-,71-,72-,73-,74-,75-,76-;/m111./s1.
What are the key properties of (2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane?
(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane has a molecular weight of 6511.71 g/mol, XLogP of -26.15, 217 rotatable bonds, 102 hydrogen bond donors, and 134 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane is sourced from PubChem (CID 158685969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).