2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid

C91H125N6O34P2S4+ — CID 44581152

About 2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 44581152) has the molecular formula C91H125N6O34P2S4+ and a molecular weight of 2037.22 g/mol. Its IUPAC name is 2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid
• PubChem CID: 44581152
• Molecular Formula: C91H125N6O34P2S4+
• Molecular Weight: 2037.22 g/mol
• Exact Mass: 2035.66
• IUPAC Name: 2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(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)NCCCCCC(=O)NC23CC4(CCC=O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C91H124N6O34P2S4/c1-86(2)67-49-65(136(125,126)127)27-29-71(67)96(73(86)31-19-59-15-13-16-60(81(59)131-63-23-25-64(26-24-63)135(122,123)124)20-32-74-87(3,4)68-50-66(137(128,129)130)28-30-72(68)97(74)44-11-12-48-134(119,120)121)43-10-6-8-17-75(99)92-42-9-5-7-18-78(102)95-91-56-88(39-14-45-98)53-89(57-91,40-35-76(100)93-69(84(111)112)37-46-132(115,116)51-61(82(107)108)21-33-79(103)104)55-90(54-88,58-91)41-36-77(101)94-70(85(113)114)38-47-133(117,118)52-62(83(109)110)22-34-80(105)106/h19-20,23-32,45,49-50,61-62,69-70H,5-18,21-22,33-44,46-48,51-58H2,1-4H3,(H15-,92,93,94,95,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130)/p+1/t61?,62?,69-,70-,88?,89?,90?,91?/m0/s1
• InChIKey: NTAHUPKTUOWCJU-GDDWPGSNSA-O
• XLogP: 10.72
• TPSA: 664.83 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 57
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2037.22
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

The IUPAC name of 2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid (CID 44581152) is 2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid.

What is the SMILES notation for 2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

The canonical SMILES for 2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid is CC1(C)C(/C=C/C2=C(Oc3ccc(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)NCCCCCC(=O)NC23CC4(CCC=O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

The InChIKey is NTAHUPKTUOWCJU-GDDWPGSNSA-O. The full InChI is InChI=1S/C91H124N6O34P2S4/c1-86(2)67-49-65(136(125,126)127)27-29-71(67)96(73(86)31-19-59-15-13-16-60(81(59)131-63-23-25-64(26-24-63)135(122,123)124)20-32-74-87(3,4)68-50-66(137(128,129)130)28-30-72(68)97(74)44-11-12-48-134(119,120)121)43-10-6-8-17-75(99)92-42-9-5-7-18-78(102)95-91-56-88(39-14-45-98)53-89(57-91,40-35-76(100)93-69(84(111)112)37-46-132(115,116)51-61(82(107)108)21-33-79(103)104)55-90(54-88,58-91)41-36-77(101)94-70(85(113)114)38-47-133(117,118)52-62(83(109)110)22-34-80(105)106/h19-20,23-32,45,49-50,61-62,69-70H,5-18,21-22,33-44,46-48,51-58H2,1-4H3,(H15-,92,93,94,95,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130)/p+1/t61?,62?,69-,70-,88?,89?,90?,91?/m0/s1.

What are the key properties of 2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 2037.22 g/mol, XLogP of 10.72, 57 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 44581152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).