(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid

C144H209N19O54S3 — CID 159686816

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid
SMILESCNC(=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)NC(=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)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOC(=O)OCCSSC[C@H](NC(=O)[C@H](CNC(=O)CCSC(=O)OCC3c4ccccc4-c4ccccc43)NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
InChIInChI=1S/C92H133N5O29S3.C52H76N14O25/c1-52-21-13-12-14-22-53(2)74(118-9)45-61-31-29-59(8)92(117,126-61)84(108)87(111)97-35-20-19-27-69(97)89(114)125-75(46-70(99)55(4)42-58(7)80(105)83(120-11)79(104)57(6)41-52)56(5)43-60-30-32-73(76(44-60)119-10)121-36-37-122-90(115)123-38-40-128-129-51-68(88(112)113)96-86(110)67(95-85(109)54(3)28-33-77(102)94-48-71(100)81(106)82(107)72(101)49-98)47-93-78(103)34-39-127-91(116)124-50-66-64-25-17-15-23-62(64)63-24-16-18-26-65(63)66;1-54-46(85)25(9-14-37(76)77)61-48(87)27(7-12-35(74)57-19-31(70)41(81)43(83)33(72)21-68)62-49(88)28(10-15-38(78)79)63-47(86)26(6-11-34(73)56-18-30(69)40(80)42(82)32(71)20-67)60-36(75)13-8-29(51(90)91)64-45(84)22-2-4-23(5-3-22)55-16-24-17-58-44-39(59-24)50(89)66-52(53)65-44/h12-18,21-26,42,52,54-57,59-61,66-69,71-76,80-83,98,100-101,105-107,117H,19-20,27-41,43-51H2,1-11H3,(H,93,103)(H,94,102)(H,95,109)(H,96,110)(H,112,113);2-5,17,25-33,40-43,55,67-72,80-83H,6-16,18-21H2,1H3,(H,54,85)(H,56,73)(H,57,74)(H,60,75)(H,61,87)(H,62,88)(H,63,86)(H,64,84)(H,76,77)(H,78,79)(H,90,91)(H3,53,58,65,66,89)/b14-12-,21-13-,53-22-,58-42-;/t52-,54+,55-,56-,57-,59-,60+,61+,67+,68+,69+,71+,72-,73-,74+,75+,76-,80-,81-,82-,83+,92-;25-,26-,27-,28-,29-,30-,31-,32+,33+,40+,41+,42+,43+/m10/s1
InChIKeyMVXCDRMFPAJUOC-BMZYABDFSA-N
MW3166.54 g/mol
LogP-3.10
Rot. Bonds78

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 159686816) has the molecular formula C144H209N19O54S3 and a molecular weight of 3166.54 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID159686816
Molecular FormulaC144H209N19O54S3
Molecular Weight3166.54 g/mol
Exact Mass3164.34
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid
SMILESCNC(=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)NC(=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)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOC(=O)OCCSSC[C@H](NC(=O)[C@H](CNC(=O)CCSC(=O)OCC3c4ccccc4-c4ccccc43)NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
InChIInChI=1S/C92H133N5O29S3.C52H76N14O25/c1-52-21-13-12-14-22-53(2)74(118-9)45-61-31-29-59(8)92(117,126-61)84(108)87(111)97-35-20-19-27-69(97)89(114)125-75(46-70(99)55(4)42-58(7)80(105)83(120-11)79(104)57(6)41-52)56(5)43-60-30-32-73(76(44-60)119-10)121-36-37-122-90(115)123-38-40-128-129-51-68(88(112)113)96-86(110)67(95-85(109)54(3)28-33-77(102)94-48-71(100)81(106)82(107)72(101)49-98)47-93-78(103)34-39-127-91(116)124-50-66-64-25-17-15-23-62(64)63-24-16-18-26-65(63)66;1-54-46(85)25(9-14-37(76)77)61-48(87)27(7-12-35(74)57-19-31(70)41(81)43(83)33(72)21-68)62-49(88)28(10-15-38(78)79)63-47(86)26(6-11-34(73)56-18-30(69)40(80)42(82)32(71)20-67)60-36(75)13-8-29(51(90)91)64-45(84)22-2-4-23(5-3-22)55-16-24-17-58-44-39(59-24)50(89)66-52(53)65-44/h12-18,21-26,42,52,54-57,59-61,66-69,71-76,80-83,98,100-101,105-107,117H,19-20,27-41,43-51H2,1-11H3,(H,93,103)(H,94,102)(H,95,109)(H,96,110)(H,112,113);2-5,17,25-33,40-43,55,67-72,80-83H,6-16,18-21H2,1H3,(H,54,85)(H,56,73)(H,57,74)(H,60,75)(H,61,87)(H,62,88)(H,63,86)(H,64,84)(H,76,77)(H,78,79)(H,90,91)(H3,53,58,65,66,89)/b14-12-,21-13-,53-22-,58-42-;/t52-,54+,55-,56-,57-,59-,60+,61+,67+,68+,69+,71+,72-,73-,74+,75+,76-,80-,81-,82-,83+,92-;25-,26-,27-,28-,29-,30-,31-,32+,33+,40+,41+,42+,43+/m10/s1
InChIKeyMVXCDRMFPAJUOC-BMZYABDFSA-N
XLogP-3.10
TPSA1157.69 Ų
H-Bond Donors36
H-Bond Acceptors58
Rotatable Bonds78
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003166.54
LogP ≤ 5-3.10
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1058

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid (CID 159686816) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid is CNC(=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)NC(=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)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOC(=O)OCCSSC[C@H](NC(=O)[C@H](CNC(=O)CCSC(=O)OCC3c4ccccc4-c4ccccc43)NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is MVXCDRMFPAJUOC-BMZYABDFSA-N. The full InChI is InChI=1S/C92H133N5O29S3.C52H76N14O25/c1-52-21-13-12-14-22-53(2)74(118-9)45-61-31-29-59(8)92(117,126-61)84(108)87(111)97-35-20-19-27-69(97)89(114)125-75(46-70(99)55(4)42-58(7)80(105)83(120-11)79(104)57(6)41-52)56(5)43-60-30-32-73(76(44-60)119-10)121-36-37-122-90(115)123-38-40-128-129-51-68(88(112)113)96-86(110)67(95-85(109)54(3)28-33-77(102)94-48-71(100)81(106)82(107)72(101)49-98)47-93-78(103)34-39-127-91(116)124-50-66-64-25-17-15-23-62(64)63-24-16-18-26-65(63)66;1-54-46(85)25(9-14-37(76)77)61-48(87)27(7-12-35(74)57-19-31(70)41(81)43(83)33(72)21-68)62-49(88)28(10-15-38(78)79)63-47(86)26(6-11-34(73)56-18-30(69)40(80)42(82)32(71)20-67)60-36(75)13-8-29(51(90)91)64-45(84)22-2-4-23(5-3-22)55-16-24-17-58-44-39(59-24)50(89)66-52(53)65-44/h12-18,21-26,42,52,54-57,59-61,66-69,71-76,80-83,98,100-101,105-107,117H,19-20,27-41,43-51H2,1-11H3,(H,93,103)(H,94,102)(H,95,109)(H,96,110)(H,112,113);2-5,17,25-33,40-43,55,67-72,80-83H,6-16,18-21H2,1H3,(H,54,85)(H,56,73)(H,57,74)(H,60,75)(H,61,87)(H,62,88)(H,63,86)(H,64,84)(H,76,77)(H,78,79)(H,90,91)(H3,53,58,65,66,89)/b14-12-,21-13-,53-22-,58-42-;/t52-,54+,55-,56-,57-,59-,60+,61+,67+,68+,69+,71+,72-,73-,74+,75+,76-,80-,81-,82-,83+,92-;25-,26-,27-,28-,29-,30-,31-,32+,33+,40+,41+,42+,43+/m10/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 3166.54 g/mol, XLogP of -3.10, 78 rotatable bonds, 36 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-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;(2R)-3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 159686816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).