2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid (PubChem CID 157097627) has the molecular formula C123H175N23O32S3 and a molecular weight of 2584.08 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name	2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid
PubChem CID	157097627
Molecular Formula	C123H175N23O32S3
Molecular Weight	2584.08 g/mol
Exact Mass	2582.19
IUPAC Name	2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CSSC[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)C2CCCN2C(=O)C(CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(=O)O)C(=O)CC([C@H](C)CC)CCC(Cc2cnc[nH]2)C(=O)N[C@@H](C(C)C)C(=O)C[C@@H](CCSC)C(=O)NC(Cc2cc3ccccc3[nH]2)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)C[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCC)C(=O)O
InChI	InChI=1S/C123H175N23O32S3/c1-12-14-16-31-87(122(177)178)137-115(170)91(48-65(3)4)142-112(167)83(32-23-45-128-123(125)126)133-113(168)84(37-41-102(155)156)134-116(171)92(49-70-25-17-15-18-26-70)143-118(173)94-63-181-180-62-77(56-98(150)89(59-100(124)152)140-119(174)95-33-24-46-146(95)121(176)86(39-43-104(159)160)136-120(175)107(67(7)8)130-69(10)147)111(166)138-90(60-105(161)162)96(148)53-71(68(9)13-2)34-35-74(52-80-61-127-64-129-80)110(165)145-106(66(5)6)99(151)55-76(44-47-179-11)109(164)141-93(58-79-51-73-28-20-22-30-82(73)132-79)117(172)135-85(38-42-103(157)158)114(169)139-88(57-78-50-72-27-19-21-29-81(72)131-78)97(149)54-75(108(163)144-94)36-40-101(153)154/h15,17-22,25-30,50-51,61,64-68,71,74-77,83-95,106-107,131-132H,12-14,16,23-24,31-49,52-60,62-63H2,1-11H3,(H2,124,152)(H,127,129)(H,130,147)(H,133,168)(H,134,171)(H,135,172)(H,136,175)(H,137,170)(H,138,166)(H,139,169)(H,140,174)(H,141,164)(H,142,167)(H,143,173)(H,144,163)(H,145,165)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,177,178)(H4,125,126,128)/t68-,71?,74?,75-,76-,77+,83+,84+,85?,86?,87?,88+,89+,90?,91+,92?,93?,94+,95?,106+,107+/m1/s1
InChIKey	AFJVMKIYJGKCQC-DZKBDSNUSA-N
XLogP	4.43
TPSA	885.04 Å²
H-Bond Donors	27
H-Bond Acceptors	31
Rotatable Bonds	61
Heavy Atoms	181
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2584.08
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid (CID 157097627) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CSSC[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)C2CCCN2C(=O)C(CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(=O)O)C(=O)CC([C@H](C)CC)CCC(Cc2cnc[nH]2)C(=O)N[C@@H](C(C)C)C(=O)C[C@@H](CCSC)C(=O)NC(Cc2cc3ccccc3[nH]2)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)C[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCC)C(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid?

The InChIKey is AFJVMKIYJGKCQC-DZKBDSNUSA-N. The full InChI is InChI=1S/C123H175N23O32S3/c1-12-14-16-31-87(122(177)178)137-115(170)91(48-65(3)4)142-112(167)83(32-23-45-128-123(125)126)133-113(168)84(37-41-102(155)156)134-116(171)92(49-70-25-17-15-18-26-70)143-118(173)94-63-181-180-62-77(56-98(150)89(59-100(124)152)140-119(174)95-33-24-46-146(95)121(176)86(39-43-104(159)160)136-120(175)107(67(7)8)130-69(10)147)111(166)138-90(60-105(161)162)96(148)53-71(68(9)13-2)34-35-74(52-80-61-127-64-129-80)110(165)145-106(66(5)6)99(151)55-76(44-47-179-11)109(164)141-93(58-79-51-73-28-20-22-30-82(73)132-79)117(172)135-85(38-42-103(157)158)114(169)139-88(57-78-50-72-27-19-21-29-81(72)131-78)97(149)54-75(108(163)144-94)36-40-101(153)154/h15,17-22,25-30,50-51,61,64-68,71,74-77,83-95,106-107,131-132H,12-14,16,23-24,31-49,52-60,62-63H2,1-11H3,(H2,124,152)(H,127,129)(H,130,147)(H,133,168)(H,134,171)(H,135,172)(H,136,175)(H,137,170)(H,138,166)(H,139,169)(H,140,174)(H,141,164)(H,142,167)(H,143,173)(H,144,163)(H,145,165)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,177,178)(H4,125,126,128)/t68-,71?,74?,75-,76-,77+,83+,84+,85?,86?,87?,88+,89+,90?,91+,92?,93?,94+,95?,106+,107+/m1/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid?

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid is sourced from PubChem (CID 157097627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).