(1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide

C179H246N32O53S6 — CID 159003469

About (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide

(1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide (PubChem CID 159003469) has the molecular formula C179H246N32O53S6 and a molecular weight of 3886.51 g/mol. Its IUPAC name is (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide.

Molecular Properties

• Compound Name: (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide
• PubChem CID: 159003469
• Molecular Formula: C179H246N32O53S6
• Molecular Weight: 3886.51 g/mol
• Exact Mass: 3883.59
• IUPAC Name: (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)C[C@H](CC(=O)C[C@H](CC(=O)CN2CCN(CCNC(=O)C[C@H](NC(=O)CC[C@H](CC(=O)c3ccc(CCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)C(=O)O)CC2)C(=O)O)C(=O)O)C(=O)O)cs1)C(C)C.O=C=O.[H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)CC(CSSCCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(O)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CC(C)C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)CC)OC(C)=O)n1)C(=O)O
• InChI: InChI=1S/C94H128N14O28S3.C84H118N18O23S3.CO2/c1-9-13-81(119)135-52-108(87(122)70(54(5)10-2)44-76(115)73-14-11-12-28-105(73)8)74(53(3)4)46-78(136-56(7)109)86-102-72(51-137-86)84(120)100-65(37-58-18-24-66(110)25-19-58)36-55(6)77(116)48-98-94(133)134-34-35-138-139-50-63(91(129)130)42-68(112)39-61(89(125)126)38-67(111)40-62(90(127)128)41-69(113)49-107-32-30-106(31-33-107)29-27-96-80(118)45-71(92(131)132)101-79(117)26-22-60(88(123)124)43-75(114)59-20-15-57(16-21-59)17-23-64-47-97-83-82(99-64)85(121)104-93(95)103-83;1-11-46(6)58(36-66(107)62-16-12-13-28-101(62)10)79(117)102(43-124-70(111)31-44(2)3)63(45(4)5)38-67(125-49(9)103)78-96-61(42-126-78)76(115)93-55(33-50-17-23-57(104)24-18-50)32-47(7)73(112)99-100-84(122)123-29-30-127-128-41-53(80(118)119)35-65(106)60(37-69(109)110)95-75(114)52(15-14-27-88-82(85)86)34-64(105)48(8)91-68(108)26-25-59(81(120)121)94-74(113)51-19-21-54(22-20-51)89-39-56-40-90-72-71(92-56)77(116)98-83(87)97-72;2-1-3/h15-16,18-21,24-25,47,51,53-55,60-63,65,70-71,73-74,78,110H,9-14,17,22-23,26-46,48-50,52H2,1-8H3,(H,96,118)(H,98,133)(H,100,120)(H,101,117)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H3,95,97,103,104,121);17-24,40,42,44-48,52-53,55,58-60,62-63,67,89,104H,11-16,25-39,41,43H2,1-10H3,(H,91,108)(H,93,115)(H,94,113)(H,95,114)(H,99,112)(H,100,122)(H,109,110)(H,118,119)(H,120,121)(H4,85,86,88)(H3,87,90,97,98,116);/t54-,55+,60-,61+,62-,63+,65-,70+,71+,73-,74-,78-;46?,47-,48-,52+,53?,55+,58-,59-,60-,62+,63+,67+;/m10./s1
• InChIKey: JRPZMRQAJQBLKU-FIVIXQMTSA-N
• XLogP: 11.87
• TPSA: 1289.68 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 67
• Rotatable Bonds: 117
• Heavy Atoms: 270
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3886.51
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	67

Frequently Asked Questions

What is the IUPAC name of (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide?

The IUPAC name of (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide (CID 159003469) is (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide.

What is the SMILES notation for (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide?

The canonical SMILES for (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide is CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)C[C@H](CC(=O)C[C@H](CC(=O)CN2CCN(CCNC(=O)C[C@H](NC(=O)CC[C@H](CC(=O)c3ccc(CCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)C(=O)O)CC2)C(=O)O)C(=O)O)C(=O)O)cs1)C(C)C.O=C=O.[H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)CC(CSSCCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(O)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CC(C)C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)CC)OC(C)=O)n1)C(=O)O.

What is the InChIKey of (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide?

The InChIKey is JRPZMRQAJQBLKU-FIVIXQMTSA-N. The full InChI is InChI=1S/C94H128N14O28S3.C84H118N18O23S3.CO2/c1-9-13-81(119)135-52-108(87(122)70(54(5)10-2)44-76(115)73-14-11-12-28-105(73)8)74(53(3)4)46-78(136-56(7)109)86-102-72(51-137-86)84(120)100-65(37-58-18-24-66(110)25-19-58)36-55(6)77(116)48-98-94(133)134-34-35-138-139-50-63(91(129)130)42-68(112)39-61(89(125)126)38-67(111)40-62(90(127)128)41-69(113)49-107-32-30-106(31-33-107)29-27-96-80(118)45-71(92(131)132)101-79(117)26-22-60(88(123)124)43-75(114)59-20-15-57(16-21-59)17-23-64-47-97-83-82(99-64)85(121)104-93(95)103-83;1-11-46(6)58(36-66(107)62-16-12-13-28-101(62)10)79(117)102(43-124-70(111)31-44(2)3)63(45(4)5)38-67(125-49(9)103)78-96-61(42-126-78)76(115)93-55(33-50-17-23-57(104)24-18-50)32-47(7)73(112)99-100-84(122)123-29-30-127-128-41-53(80(118)119)35-65(106)60(37-69(109)110)95-75(114)52(15-14-27-88-82(85)86)34-64(105)48(8)91-68(108)26-25-59(81(120)121)94-74(113)51-19-21-54(22-20-51)89-39-56-40-90-72-71(92-56)77(116)98-83(87)97-72;2-1-3/h15-16,18-21,24-25,47,51,53-55,60-63,65,70-71,73-74,78,110H,9-14,17,22-23,26-46,48-50,52H2,1-8H3,(H,96,118)(H,98,133)(H,100,120)(H,101,117)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H3,95,97,103,104,121);17-24,40,42,44-48,52-53,55,58-60,62-63,67,89,104H,11-16,25-39,41,43H2,1-10H3,(H,91,108)(H,93,115)(H,94,113)(H,95,114)(H,99,112)(H,100,122)(H,109,110)(H,118,119)(H,120,121)(H4,85,86,88)(H3,87,90,97,98,116);/t54-,55+,60-,61+,62-,63+,65-,70+,71+,73-,74-,78-;46?,47-,48-,52+,53?,55+,58-,59-,60-,62+,63+,67+;/m10./s1.

What are the key properties of (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide?

(1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide has a molecular weight of 3886.51 g/mol, XLogP of 11.87, 117 rotatable bonds, 28 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,9R)-1-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide is sourced from PubChem (CID 159003469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).