2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid

C123H157N15O27S6+2 — CID 129103614

About 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid (PubChem CID 129103614) has the molecular formula C123H157N15O27S6+2 and a molecular weight of 2470.09 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid
• PubChem CID: 129103614
• Molecular Formula: C123H157N15O27S6+2
• Molecular Weight: 2470.09 g/mol
• Exact Mass: 2467.97
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid
• SMILES: CC(=O)NC(CCCCNC(=O)CCCN(C)S(=O)(=O)c1cccc2c3c(ccc12)[N+](CCCS(=O)(=O)O)=C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c2ccc4ccccc4c2C1(C)C)C3(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)NC(CCCCNC(=O)CCCN(C)S(=O)(=O)c1cccc2c3c(ccc12)[N+](CCCS(=O)(=O)O)=C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c2ccc4ccccc4c2C1(C)C)C3(C)C)C(=O)O
• InChI: InChI=1S/C123H155N15O27S6/c1-82(2)77-95(117(146)127-79-109(142)126-80-110(143)130-94(119(148)149)48-28-30-66-125-108(141)56-34-68-134(13)171(164,165)102-50-32-46-92-90(102)60-64-100-115(92)123(10,11)106(138(100)72-38-76-169(159,160)161)54-22-16-20-52-104-121(6,7)113-88-44-26-24-42-86(88)58-62-98(113)136(104)70-36-74-167(153,154)155)132-118(147)96(78-84-39-17-14-18-40-84)131-111(144)81-128-116(145)93(129-83(3)139)47-27-29-65-124-107(140)55-33-67-133(12)170(162,163)101-49-31-45-91-89(101)59-63-99-114(91)122(8,9)105(137(99)71-37-75-168(156,157)158)53-21-15-19-51-103-120(4,5)112-87-43-25-23-41-85(87)57-61-97(112)135(103)69-35-73-166(150,151)152/h14-26,31-32,39-46,49-54,57-64,82,93-96H,27-30,33-38,47-48,55-56,65-81H2,1-13H3,(H12-2,124,125,126,127,128,129,130,131,132,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161)/p+2
• InChIKey: ZLJHGXVQVISZAH-UHFFFAOYSA-P
• XLogP: 12.51
• TPSA: 603.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 62
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2470.09
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid (CID 129103614) is 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid is CC(=O)NC(CCCCNC(=O)CCCN(C)S(=O)(=O)c1cccc2c3c(ccc12)[N+](CCCS(=O)(=O)O)=C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c2ccc4ccccc4c2C1(C)C)C3(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)NC(CCCCNC(=O)CCCN(C)S(=O)(=O)c1cccc2c3c(ccc12)[N+](CCCS(=O)(=O)O)=C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c2ccc4ccccc4c2C1(C)C)C3(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid?

The InChIKey is ZLJHGXVQVISZAH-UHFFFAOYSA-P. The full InChI is InChI=1S/C123H155N15O27S6/c1-82(2)77-95(117(146)127-79-109(142)126-80-110(143)130-94(119(148)149)48-28-30-66-125-108(141)56-34-68-134(13)171(164,165)102-50-32-46-92-90(102)60-64-100-115(92)123(10,11)106(138(100)72-38-76-169(159,160)161)54-22-16-20-52-104-121(6,7)113-88-44-26-24-42-86(88)58-62-98(113)136(104)70-36-74-167(153,154)155)132-118(147)96(78-84-39-17-14-18-40-84)131-111(144)81-128-116(145)93(129-83(3)139)47-27-29-65-124-107(140)55-33-67-133(12)170(162,163)101-49-31-45-91-89(101)59-63-99-114(91)122(8,9)105(137(99)71-37-75-168(156,157)158)53-21-15-19-51-103-120(4,5)112-87-43-25-23-41-85(87)57-61-97(112)135(103)69-35-73-166(150,151)152/h14-26,31-32,39-46,49-54,57-64,82,93-96H,27-30,33-38,47-48,55-56,65-81H2,1-13H3,(H12-2,124,125,126,127,128,129,130,131,132,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161)/p+2.

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid has a molecular weight of 2470.09 g/mol, XLogP of 12.51, 62 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid is sourced from PubChem (CID 129103614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).