(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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

C113H140N12O36S10+2 — CID 44520219

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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 44520219) has the molecular formula C113H140N12O36S10+2 and a molecular weight of 2563.08 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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: 44520219
• Molecular Formula: C113H140N12O36S10+2
• Molecular Weight: 2563.08 g/mol
• Exact Mass: 2560.67
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(N)C(=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)NCC(=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/C113H138N12O36S10/c1-71(2)62-86(106(129)116-70-100(128)117-85(109(132)133)32-22-23-51-115-99(127)38-25-53-121(12)167(148,149)76-44-40-74-42-48-89-102(82(74)65-76)111(5,6)96(123(89)55-27-59-163(137,138)139)35-19-15-21-37-98-113(9,10)104-84-67-78(169(153,154)155)69-94(171(159,160)161)80(84)46-50-91(104)125(98)57-29-61-165(143,144)145)118-107(130)87(63-72-30-16-13-17-31-72)119-108(131)105(114)92(126)33-24-52-120(11)166(146,147)75-43-39-73-41-47-88-101(81(73)64-75)110(3,4)95(122(88)54-26-58-162(134,135)136)34-18-14-20-36-97-112(7,8)103-83-66-77(168(150,151)152)68-93(170(156,157)158)79(83)45-49-90(103)124(97)56-28-60-164(140,141)142/h13-21,30-31,34-37,39-50,64-69,71,85-87,105H,22-29,32-33,38,51-63,70,114H2,1-12H3,(H12-2,115,116,117,118,119,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,150,151,152,153,154,155,156,157,158,159,160,161)/p+2/t85-,86-,87-,105?/m0/s1
• InChIKey: IGVBETITNOTONI-VWPOEICUSA-P
• XLogP: 10.37
• TPSA: 748.11 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 57
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2563.08
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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 44520219) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(N)C(=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)NCC(=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-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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 IGVBETITNOTONI-VWPOEICUSA-P. The full InChI is InChI=1S/C113H138N12O36S10/c1-71(2)62-86(106(129)116-70-100(128)117-85(109(132)133)32-22-23-51-115-99(127)38-25-53-121(12)167(148,149)76-44-40-74-42-48-89-102(82(74)65-76)111(5,6)96(123(89)55-27-59-163(137,138)139)35-19-15-21-37-98-113(9,10)104-84-67-78(169(153,154)155)69-94(171(159,160)161)80(84)46-50-91(104)125(98)57-29-61-165(143,144)145)118-107(130)87(63-72-30-16-13-17-31-72)119-108(131)105(114)92(126)33-24-52-120(11)166(146,147)75-43-39-73-41-47-88-101(81(73)64-75)110(3,4)95(122(88)54-26-58-162(134,135)136)34-18-14-20-36-97-112(7,8)103-83-66-77(168(150,151)152)68-93(170(156,157)158)79(83)45-49-90(103)124(97)56-28-60-164(140,141)142/h13-21,30-31,34-37,39-50,64-69,71,85-87,105H,22-29,32-33,38,51-63,70,114H2,1-12H3,(H12-2,115,116,117,118,119,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,150,151,152,153,154,155,156,157,158,159,160,161)/p+2/t85-,86-,87-,105?/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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 2563.08 g/mol, XLogP of 10.37, 57 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[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]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]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 44520219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).