CID 159979470

C252H363BN42O88S4 — CID 159979470

IUPAC—
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCCCCCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.[B]OC(=O)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)CC(=O)c1cccc(NC(=O)N[C@@H]2CN(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C82H124N12O31S.C74H109N11O30S.C56H77BN12O17S.C40H53N7O10S/c1-82(2,3)65(105)39-94-58-21-12-11-20-57(58)93(49-17-8-7-9-18-49)38-54(79(94)121)92-81(124)87-48-16-14-15-45(33-48)74(116)84-32-13-6-4-5-10-19-50(98)34-46(22-30-68(108)109)75(117)89-53(26-29-67(107)86-37-62(102)71(113)73(115)64(104)41-96)60(100)35-47(23-31-69(110)111)76(118)88-52(25-28-66(106)85-36-61(101)70(112)72(114)63(103)40-95)59(99)27-24-51(83)77(119)90-55(42-125-44-97)78(120)91-56(43-126)80(122)123;1-74(2,3)58(96)32-85-50-15-8-7-14-49(50)84(42-12-5-4-6-13-42)31-46(71(85)111)83-73(114)78-41-11-9-10-38(26-41)52(90)27-39(16-24-61(99)100)67(107)80-45(20-23-60(98)77-30-55(93)64(104)66(106)57(95)34-87)53(91)28-40(17-25-62(101)102)68(108)79-44(19-22-59(97)76-29-54(92)63(103)65(105)56(94)33-86)51(89)21-18-43(75)69(109)81-47(35-115-37-88)70(110)82-48(36-116)72(112)113;1-56(2,3)45(73)27-69-42-17-8-7-16-41(42)68(34-13-5-4-6-14-34)26-38(52(69)81)67-55(84)62-33-12-9-11-31(23-33)44(72)24-32(18-21-46(74)75)48(77)63-36(15-10-22-61-54(59)60)50(79)64-37(25-47(76)86-57)43(71)20-19-35(58)49(78)65-39(28-85-30-70)51(80)66-40(29-87)53(82)83;1-40(2,3)34(50)20-47-32-15-8-7-14-31(32)46(26-12-5-4-6-13-26)19-28(37(47)53)45-39(56)42-25-11-9-10-24(18-25)33(49)17-16-27(41)35(51)43-29(21-57-23-48)36(52)44-30(22-58)38(54)55/h11-12,14-16,20-21,33,44,46-47,49,51-56,61-64,70-73,95-96,101-104,112-115,126H,4-10,13,17-19,22-32,34-43,83H2,1-3H3,(H,84,116)(H,85,106)(H,86,107)(H,88,118)(H,89,117)(H,90,119)(H,91,120)(H,108,109)(H,110,111)(H,122,123)(H2,87,92,124);7-11,14-15,26,37,39-40,42-48,54-57,63-66,86-87,92-95,103-106,116H,4-6,12-13,16-25,27-36,75H2,1-3H3,(H,76,97)(H,77,98)(H,79,108)(H,80,107)(H,81,109)(H,82,110)(H,99,100)(H,101,102)(H,112,113)(H2,78,83,114);7-9,11-12,16-17,23,30,32,34-40,87H,4-6,10,13-15,18-22,24-29,58H2,1-3H3,(H,63,77)(H,64,79)(H,65,78)(H,66,80)(H,74,75)(H,82,83)(H4,59,60,61)(H2,62,67,84);7-11,14-15,18,23,26-30,58H,4-6,12-13,16-17,19-22,41H2,1-3H3,(H,43,51)(H,44,52)(H,54,55)(H2,42,45,56)/t46-,47-,51-,52+,53+,54+,55-,56-,61-,62-,63+,64+,70+,71+,72+,73+;39-,40-,43-,44+,45+,46+,47-,48-,54-,55-,56+,57+,63+,64+,65+,66+;32-,35+,36+,37-,38-,39+,40+;27-,28+,29-,30-/m0010/s1
InChIKeySBCUGBHFLBMHIU-KDEUZMKJSA-N
MW5527.96 g/mol
LogP-6.33
Rot. Bonds164

About CID 159979470

CID 159979470 (PubChem CID 159979470) has the molecular formula C252H363BN42O88S4 and a molecular weight of 5527.96 g/mol.

Molecular Properties

Compound NameCID 159979470
PubChem CID159979470
Molecular FormulaC252H363BN42O88S4
Molecular Weight5527.96 g/mol
Exact Mass5524.42
IUPAC Name—
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCCCCCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.[B]OC(=O)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)CC(=O)c1cccc(NC(=O)N[C@@H]2CN(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C82H124N12O31S.C74H109N11O30S.C56H77BN12O17S.C40H53N7O10S/c1-82(2,3)65(105)39-94-58-21-12-11-20-57(58)93(49-17-8-7-9-18-49)38-54(79(94)121)92-81(124)87-48-16-14-15-45(33-48)74(116)84-32-13-6-4-5-10-19-50(98)34-46(22-30-68(108)109)75(117)89-53(26-29-67(107)86-37-62(102)71(113)73(115)64(104)41-96)60(100)35-47(23-31-69(110)111)76(118)88-52(25-28-66(106)85-36-61(101)70(112)72(114)63(103)40-95)59(99)27-24-51(83)77(119)90-55(42-125-44-97)78(120)91-56(43-126)80(122)123;1-74(2,3)58(96)32-85-50-15-8-7-14-49(50)84(42-12-5-4-6-13-42)31-46(71(85)111)83-73(114)78-41-11-9-10-38(26-41)52(90)27-39(16-24-61(99)100)67(107)80-45(20-23-60(98)77-30-55(93)64(104)66(106)57(95)34-87)53(91)28-40(17-25-62(101)102)68(108)79-44(19-22-59(97)76-29-54(92)63(103)65(105)56(94)33-86)51(89)21-18-43(75)69(109)81-47(35-115-37-88)70(110)82-48(36-116)72(112)113;1-56(2,3)45(73)27-69-42-17-8-7-16-41(42)68(34-13-5-4-6-14-34)26-38(52(69)81)67-55(84)62-33-12-9-11-31(23-33)44(72)24-32(18-21-46(74)75)48(77)63-36(15-10-22-61-54(59)60)50(79)64-37(25-47(76)86-57)43(71)20-19-35(58)49(78)65-39(28-85-30-70)51(80)66-40(29-87)53(82)83;1-40(2,3)34(50)20-47-32-15-8-7-14-31(32)46(26-12-5-4-6-13-26)19-28(37(47)53)45-39(56)42-25-11-9-10-24(18-25)33(49)17-16-27(41)35(51)43-29(21-57-23-48)36(52)44-30(22-58)38(54)55/h11-12,14-16,20-21,33,44,46-47,49,51-56,61-64,70-73,95-96,101-104,112-115,126H,4-10,13,17-19,22-32,34-43,83H2,1-3H3,(H,84,116)(H,85,106)(H,86,107)(H,88,118)(H,89,117)(H,90,119)(H,91,120)(H,108,109)(H,110,111)(H,122,123)(H2,87,92,124);7-11,14-15,26,37,39-40,42-48,54-57,63-66,86-87,92-95,103-106,116H,4-6,12-13,16-25,27-36,75H2,1-3H3,(H,76,97)(H,77,98)(H,79,108)(H,80,107)(H,81,109)(H,82,110)(H,99,100)(H,101,102)(H,112,113)(H2,78,83,114);7-9,11-12,16-17,23,30,32,34-40,87H,4-6,10,13-15,18-22,24-29,58H2,1-3H3,(H,63,77)(H,64,79)(H,65,78)(H,66,80)(H,74,75)(H,82,83)(H4,59,60,61)(H2,62,67,84);7-11,14-15,18,23,26-30,58H,4-6,12-13,16-17,19-22,41H2,1-3H3,(H,43,51)(H,44,52)(H,54,55)(H2,42,45,56)/t46-,47-,51-,52+,53+,54+,55-,56-,61-,62-,63+,64+,70+,71+,72+,73+;39-,40-,43-,44+,45+,46+,47-,48-,54-,55-,56+,57+,63+,64+,65+,66+;32-,35+,36+,37-,38-,39+,40+;27-,28+,29-,30-/m0010/s1
InChIKeySBCUGBHFLBMHIU-KDEUZMKJSA-N
XLogP-6.33
TPSA2073.81 Ų
H-Bond Donors66
H-Bond Acceptors92
Rotatable Bonds164
Heavy Atoms387
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005527.96
LogP ≤ 5-6.33
H-Bond Donors ≤ 566
H-Bond Acceptors ≤ 1092

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Related Compounds

(3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 158383716
(4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid
CID 159611929
(4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]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-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid
CID 91844726
4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate
CID 157441810
4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid
CID 157201612
(2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane
CID 160669047
(4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4S)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]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-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid
CID 71721674
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(2R)-1-[2-[[[(2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[3-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 126611557
3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid;hydrate
CID 67016734
(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 157342847
(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one
CID 172921128
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 139516290

Frequently Asked Questions

What is the IUPAC name of CID 159979470?
The IUPAC name of CID 159979470 (CID 159979470) is not available.
What is the SMILES notation for CID 159979470?
The canonical SMILES for CID 159979470 is CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCCCCCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.[B]OC(=O)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)CC(=O)c1cccc(NC(=O)N[C@@H]2CN(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of CID 159979470?
The InChIKey is SBCUGBHFLBMHIU-KDEUZMKJSA-N. The full InChI is InChI=1S/C82H124N12O31S.C74H109N11O30S.C56H77BN12O17S.C40H53N7O10S/c1-82(2,3)65(105)39-94-58-21-12-11-20-57(58)93(49-17-8-7-9-18-49)38-54(79(94)121)92-81(124)87-48-16-14-15-45(33-48)74(116)84-32-13-6-4-5-10-19-50(98)34-46(22-30-68(108)109)75(117)89-53(26-29-67(107)86-37-62(102)71(113)73(115)64(104)41-96)60(100)35-47(23-31-69(110)111)76(118)88-52(25-28-66(106)85-36-61(101)70(112)72(114)63(103)40-95)59(99)27-24-51(83)77(119)90-55(42-125-44-97)78(120)91-56(43-126)80(122)123;1-74(2,3)58(96)32-85-50-15-8-7-14-49(50)84(42-12-5-4-6-13-42)31-46(71(85)111)83-73(114)78-41-11-9-10-38(26-41)52(90)27-39(16-24-61(99)100)67(107)80-45(20-23-60(98)77-30-55(93)64(104)66(106)57(95)34-87)53(91)28-40(17-25-62(101)102)68(108)79-44(19-22-59(97)76-29-54(92)63(103)65(105)56(94)33-86)51(89)21-18-43(75)69(109)81-47(35-115-37-88)70(110)82-48(36-116)72(112)113;1-56(2,3)45(73)27-69-42-17-8-7-16-41(42)68(34-13-5-4-6-14-34)26-38(52(69)81)67-55(84)62-33-12-9-11-31(23-33)44(72)24-32(18-21-46(74)75)48(77)63-36(15-10-22-61-54(59)60)50(79)64-37(25-47(76)86-57)43(71)20-19-35(58)49(78)65-39(28-85-30-70)51(80)66-40(29-87)53(82)83;1-40(2,3)34(50)20-47-32-15-8-7-14-31(32)46(26-12-5-4-6-13-26)19-28(37(47)53)45-39(56)42-25-11-9-10-24(18-25)33(49)17-16-27(41)35(51)43-29(21-57-23-48)36(52)44-30(22-58)38(54)55/h11-12,14-16,20-21,33,44,46-47,49,51-56,61-64,70-73,95-96,101-104,112-115,126H,4-10,13,17-19,22-32,34-43,83H2,1-3H3,(H,84,116)(H,85,106)(H,86,107)(H,88,118)(H,89,117)(H,90,119)(H,91,120)(H,108,109)(H,110,111)(H,122,123)(H2,87,92,124);7-11,14-15,26,37,39-40,42-48,54-57,63-66,86-87,92-95,103-106,116H,4-6,12-13,16-25,27-36,75H2,1-3H3,(H,76,97)(H,77,98)(H,79,108)(H,80,107)(H,81,109)(H,82,110)(H,99,100)(H,101,102)(H,112,113)(H2,78,83,114);7-9,11-12,16-17,23,30,32,34-40,87H,4-6,10,13-15,18-22,24-29,58H2,1-3H3,(H,63,77)(H,64,79)(H,65,78)(H,66,80)(H,74,75)(H,82,83)(H4,59,60,61)(H2,62,67,84);7-11,14-15,18,23,26-30,58H,4-6,12-13,16-17,19-22,41H2,1-3H3,(H,43,51)(H,44,52)(H,54,55)(H2,42,45,56)/t46-,47-,51-,52+,53+,54+,55-,56-,61-,62-,63+,64+,70+,71+,72+,73+;39-,40-,43-,44+,45+,46+,47-,48-,54-,55-,56+,57+,63+,64+,65+,66+;32-,35+,36+,37-,38-,39+,40+;27-,28+,29-,30-/m0010/s1.
What are the key properties of CID 159979470?
CID 159979470 has a molecular weight of 5527.96 g/mol, XLogP of -6.33, 164 rotatable bonds, 66 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159979470 is sourced from PubChem (CID 159979470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).