(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid

C113H143N17O36S10+2 — CID 44520212

About (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid (PubChem CID 44520212) has the molecular formula C113H143N17O36S10+2 and a molecular weight of 2636.14 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid
• PubChem CID: 44520212
• Molecular Formula: C113H143N17O36S10+2
• Molecular Weight: 2636.14 g/mol
• Exact Mass: 2633.71
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1cncn1C(=O)CCCN(C)S(=O)(=O)c1ccc2ccc3c(c2c1)C(C)(C)C(/C=C/C=C/C=C1\N(CCCS(=O)(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)=[N+]3CCCS(=O)(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCN(C)S(=O)(=O)c1ccc2ccc3c(c2c1)C(C)(C)C(/C=C/C=C/C=C1\N(CCCS(=O)(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)=[N+]3CCCS(=O)(=O)O)C(=O)O
• InChI: InChI=1S/C113H141N17O36S10/c1-110(2)94(30-13-11-15-32-96-112(5,6)103-82-64-76(173(155,156)157)66-92(175(161,162)163)78(82)42-46-89(103)127(96)55-25-59-169(145,146)147)125(53-23-57-167(139,140)141)87-44-38-71-36-40-74(62-80(71)101(87)110)171(151,152)123(9)50-21-34-98(131)118-48-18-17-27-86(108(137)138)122-106(135)85(28-19-49-119-109(115)116)121-107(136)91-29-20-52-129(91)100(133)69-120-105(134)84(114)61-73-68-117-70-130(73)99(132)35-22-51-124(10)172(153,154)75-41-37-72-39-45-88-102(81(72)63-75)111(3,4)95(126(88)54-24-58-168(142,143)144)31-14-12-16-33-97-113(7,8)104-83-65-77(174(158,159)160)67-93(176(164,165)166)79(83)43-47-90(104)128(97)56-26-60-170(148,149)150/h11-16,30-33,36-47,62-68,70,84-86,91H,17-29,34-35,48-61,69,114H2,1-10H3,(H15-2,115,116,118,119,120,121,122,131,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,155,156,157,158,159,160,161,162,163,164,165,166)/p+2/t84-,85-,86-,91-/m0/s1
• InChIKey: ZEQGPZCINRKZFB-VYNPYEHJSA-P
• XLogP: 8.36
• TPSA: 819.04 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 57
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2636.14
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid (CID 44520212) is (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1cncn1C(=O)CCCN(C)S(=O)(=O)c1ccc2ccc3c(c2c1)C(C)(C)C(/C=C/C=C/C=C1\N(CCCS(=O)(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)=[N+]3CCCS(=O)(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCN(C)S(=O)(=O)c1ccc2ccc3c(c2c1)C(C)(C)C(/C=C/C=C/C=C1\N(CCCS(=O)(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)=[N+]3CCCS(=O)(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid?

The InChIKey is ZEQGPZCINRKZFB-VYNPYEHJSA-P. The full InChI is InChI=1S/C113H141N17O36S10/c1-110(2)94(30-13-11-15-32-96-112(5,6)103-82-64-76(173(155,156)157)66-92(175(161,162)163)78(82)42-46-89(103)127(96)55-25-59-169(145,146)147)125(53-23-57-167(139,140)141)87-44-38-71-36-40-74(62-80(71)101(87)110)171(151,152)123(9)50-21-34-98(131)118-48-18-17-27-86(108(137)138)122-106(135)85(28-19-49-119-109(115)116)121-107(136)91-29-20-52-129(91)100(133)69-120-105(134)84(114)61-73-68-117-70-130(73)99(132)35-22-51-124(10)172(153,154)75-41-37-72-39-45-88-102(81(72)63-75)111(3,4)95(126(88)54-24-58-168(142,143)144)31-14-12-16-33-97-113(7,8)104-83-65-77(174(158,159)160)67-93(176(164,165)166)79(83)43-47-90(104)128(97)56-26-60-170(148,149)150/h11-16,30-33,36-47,62-68,70,84-86,91H,17-29,34-35,48-61,69,114H2,1-10H3,(H15-2,115,116,118,119,120,121,122,131,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,155,156,157,158,159,160,161,162,163,164,165,166)/p+2/t84-,85-,86-,91-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid has a molecular weight of 2636.14 g/mol, XLogP of 8.36, 57 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-[3-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoyl]imidazol-4-yl]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid is sourced from PubChem (CID 44520212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).