2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-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,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-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,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid (PubChem CID 118601133) has the molecular formula C117H168N28O32S3 and a molecular weight of 2575.00 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-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,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid
PubChem CID	118601133
Molecular Formula	C117H168N28O32S3
Molecular Weight	2575.00 g/mol
Exact Mass	2573.15
IUPAC Name	2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-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](NC(=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)NC([C@H](C)CC)NC(Cc2cnc[nH]2)C(=O)N[C@@H](C(C)C)C(=O)N[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)N[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/C117H168N28O32S3/c1-12-14-16-31-78(116(176)177)134-103(163)79(46-59(3)4)135-98(158)72(32-23-43-122-117(119)120)128-99(159)73(34-38-90(148)149)129-104(164)80(47-64-25-17-15-18-26-64)136-110(170)86-56-179-180-57-87(142-107(167)84(53-89(118)147)140-112(172)88-33-24-44-145(88)115(175)77(37-41-93(154)155)133-113(173)95(60(5)6)124-63(10)146)111(171)139-85(54-94(156)157)109(169)144-97(62(9)13-2)127-81(52-69-55-121-58-123-69)108(168)143-96(61(7)8)114(174)132-76(42-45-178-11)102(162)138-83(51-68-49-66-28-20-22-30-71(66)126-68)106(166)130-74(35-39-91(150)151)100(160)137-82(50-67-48-65-27-19-21-29-70(65)125-67)105(165)131-75(101(161)141-86)36-40-92(152)153/h15,17-22,25-30,48-49,55,58-62,72-88,95-97,125-127H,12-14,16,23-24,31-47,50-54,56-57H2,1-11H3,(H2,118,147)(H,121,123)(H,124,146)(H,128,159)(H,129,164)(H,130,166)(H,131,165)(H,132,174)(H,133,173)(H,134,163)(H,135,158)(H,136,170)(H,137,160)(H,138,162)(H,139,171)(H,140,172)(H,141,161)(H,142,167)(H,143,168)(H,144,169)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,176,177)(H4,119,120,122)/t62-,72+,73+,74?,75+,76+,77?,78?,79+,80?,81?,82+,83?,84+,85?,86+,87+,88?,95+,96+,97?/m1/s1
InChIKey	MXCRFAZVZWNWJL-TWEMLSSCSA-N
XLogP	-1.41
TPSA	945.19 Å²
H-Bond Donors	32
H-Bond Acceptors	32
Rotatable Bonds	60
Heavy Atoms	180
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2575.00
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	32

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,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-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,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-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,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid (CID 118601133) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-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,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-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,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-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](NC(=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)NC([C@H](C)CC)NC(Cc2cnc[nH]2)C(=O)N[C@@H](C(C)C)C(=O)N[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)N[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,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid?

The InChIKey is MXCRFAZVZWNWJL-TWEMLSSCSA-N. The full InChI is InChI=1S/C117H168N28O32S3/c1-12-14-16-31-78(116(176)177)134-103(163)79(46-59(3)4)135-98(158)72(32-23-43-122-117(119)120)128-99(159)73(34-38-90(148)149)129-104(164)80(47-64-25-17-15-18-26-64)136-110(170)86-56-179-180-57-87(142-107(167)84(53-89(118)147)140-112(172)88-33-24-44-145(88)115(175)77(37-41-93(154)155)133-113(173)95(60(5)6)124-63(10)146)111(171)139-85(54-94(156)157)109(169)144-97(62(9)13-2)127-81(52-69-55-121-58-123-69)108(168)143-96(61(7)8)114(174)132-76(42-45-178-11)102(162)138-83(51-68-49-66-28-20-22-30-71(66)126-68)106(166)130-74(35-39-91(150)151)100(160)137-82(50-67-48-65-27-19-21-29-70(65)125-67)105(165)131-75(101(161)141-86)36-40-92(152)153/h15,17-22,25-30,48-49,55,58-62,72-88,95-97,125-127H,12-14,16,23-24,31-47,50-54,56-57H2,1-11H3,(H2,118,147)(H,121,123)(H,124,146)(H,128,159)(H,129,164)(H,130,166)(H,131,165)(H,132,174)(H,133,173)(H,134,163)(H,135,158)(H,136,170)(H,137,160)(H,138,162)(H,139,171)(H,140,172)(H,141,161)(H,142,167)(H,143,168)(H,144,169)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,176,177)(H4,119,120,122)/t62-,72+,73+,74?,75+,76+,77?,78?,79+,80?,81?,82+,83?,84+,85?,86+,87+,88?,95+,96+,97?/m1/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-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,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid is sourced from PubChem (CID 118601133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).