2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid

C78H85N10O20S4+ — CID 137153971

About 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid

2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid (PubChem CID 137153971) has the molecular formula C78H85N10O20S4+ and a molecular weight of 1610.86 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid
• PubChem CID: 137153971
• Molecular Formula: C78H85N10O20S4+
• Molecular Weight: 1610.86 g/mol
• Exact Mass: 1609.48
• IUPAC Name: 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid
• SMILES: CC(CCN1C(=CC=C2CCCC(C=CC3=[N+](CCC(C)S(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)=C2c2ccc(C(=O)NCCCCC(NC(=O)CCC(NC(=O)c3ccc(NCc4cnc5nc[nH]c(=O)c5n4)cc3)C(=O)O)C(=O)O)cc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21)S(=O)(=O)O
• InChI: InChI=1S/C78H84N10O20S4/c1-45(109(97,98)99)35-38-87-62-30-19-52-40-56(111(103,104)105)25-27-58(52)68(62)77(3,4)64(87)32-21-47-10-9-11-48(22-33-65-78(5,6)69-59-28-26-57(112(106,107)108)41-53(59)20-31-63(69)88(65)39-36-46(2)110(100,101)102)67(47)49-13-15-50(16-14-49)72(90)79-37-8-7-12-60(75(93)94)85-66(89)34-29-61(76(95)96)86-73(91)51-17-23-54(24-18-51)80-42-55-43-81-71-70(84-55)74(92)83-44-82-71/h13-28,30-33,40-41,43-46,60-61H,7-12,29,34-39,42H2,1-6H3,(H10-,79,80,81,82,83,85,86,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108)/p+1
• InChIKey: JPSCEKMIARPSKF-UHFFFAOYSA-O
• XLogP: 9.77
• TPSA: 469.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1610.86
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid?

The IUPAC name of 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid (CID 137153971) is 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid.

What is the SMILES notation for 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid?

The canonical SMILES for 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid is CC(CCN1C(=CC=C2CCCC(C=CC3=[N+](CCC(C)S(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)=C2c2ccc(C(=O)NCCCCC(NC(=O)CCC(NC(=O)c3ccc(NCc4cnc5nc[nH]c(=O)c5n4)cc3)C(=O)O)C(=O)O)cc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21)S(=O)(=O)O.

What is the InChIKey of 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid?

The InChIKey is JPSCEKMIARPSKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C78H84N10O20S4/c1-45(109(97,98)99)35-38-87-62-30-19-52-40-56(111(103,104)105)25-27-58(52)68(62)77(3,4)64(87)32-21-47-10-9-11-48(22-33-65-78(5,6)69-59-28-26-57(112(106,107)108)41-53(59)20-31-63(69)88(65)39-36-46(2)110(100,101)102)67(47)49-13-15-50(16-14-49)72(90)79-37-8-7-12-60(75(93)94)85-66(89)34-29-61(76(95)96)86-73(91)51-17-23-54(24-18-51)80-42-55-43-81-71-70(84-55)74(92)83-44-82-71/h13-28,30-33,40-41,43-46,60-61H,7-12,29,34-39,42H2,1-6H3,(H10-,79,80,81,82,83,85,86,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108)/p+1.

What are the key properties of 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid?

2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid has a molecular weight of 1610.86 g/mol, XLogP of 9.77, 31 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 137153971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).