(2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid

C91H120N9O30S4+ — CID 171357686

About (2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 171357686) has the molecular formula C91H120N9O30S4+ and a molecular weight of 1948.26 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 171357686
• Molecular Formula: C91H120N9O30S4+
• Molecular Weight: 1948.26 g/mol
• Exact Mass: 1946.70
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)CCc2ccc(O)c(CN(CCN(CC(=O)O)Cc3cc(CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc3O)CC(=O)O)c2)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C91H119N9O30S4/c1-90(2)71-54-68(133(123,124)125)27-30-75(71)99(79(90)34-23-63-13-12-14-64(70(63)53-62-17-25-67(26-18-62)132(120,121)122)24-35-80-91(3,4)72-55-69(134(126,127)128)28-31-76(72)100(80)43-10-11-50-131(117,118)119)42-9-5-6-16-81(103)93-40-46-129-48-49-130-47-41-94-83(105)37-22-61-20-33-78(102)66(52-61)57-98(59-86(110)111)45-44-97(58-85(108)109)56-65-51-60(19-32-77(65)101)21-36-82(104)92-39-8-7-15-73(87(112)113)95-89(116)96-74(88(114)115)29-38-84(106)107/h17-20,23-28,30-35,51-52,54-55,73-74H,5-16,21-22,29,36-50,53,56-59H2,1-4H3,(H15-,92,93,94,95,96,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128)/p+1/t73-,74-/m0/s1
• InChIKey: LKCDLPSQSZMGMF-VIATZPACSA-O
• XLogP: 7.99
• TPSA: 604.06 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.26
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 171357686) is (2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid is CC1(C)C(/C=C/C2=C(Cc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)CCc2ccc(O)c(CN(CCN(CC(=O)O)Cc3cc(CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc3O)CC(=O)O)c2)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is LKCDLPSQSZMGMF-VIATZPACSA-O. The full InChI is InChI=1S/C91H119N9O30S4/c1-90(2)71-54-68(133(123,124)125)27-30-75(71)99(79(90)34-23-63-13-12-14-64(70(63)53-62-17-25-67(26-18-62)132(120,121)122)24-35-80-91(3,4)72-55-69(134(126,127)128)28-31-76(72)100(80)43-10-11-50-131(117,118)119)42-9-5-6-16-81(103)93-40-46-129-48-49-130-47-41-94-83(105)37-22-61-20-33-78(102)66(52-61)57-98(59-86(110)111)45-44-97(58-85(108)109)56-65-51-60(19-32-77(65)101)21-36-82(104)92-39-8-7-15-73(87(112)113)95-89(116)96-74(88(114)115)29-38-84(106)107/h17-20,23-28,30-35,51-52,54-55,73-74H,5-16,21-22,29,36-50,53,56-59H2,1-4H3,(H15-,92,93,94,95,96,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128)/p+1/t73-,74-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1948.26 g/mol, XLogP of 7.99, 57 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 171357686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).