2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid

C76H105N7O20S3 — CID 90909704

About 2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid

2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid (PubChem CID 90909704) has the molecular formula C76H105N7O20S3 and a molecular weight of 1532.91 g/mol. Its IUPAC name is 2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid
• PubChem CID: 90909704
• Molecular Formula: C76H105N7O20S3
• Molecular Weight: 1532.91 g/mol
• Exact Mass: 1531.66
• IUPAC Name: 2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid
• SMILES: C=c1ccc2c(c1)C(C)(C)[C-](/C=C/C1=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC1)[N+]=2CCCCCC(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N(C)C(CCC(C)=O)C(C)=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C76H105N7O20S3/c1-51-30-39-64-59(49-51)75(4,5)66(42-32-54-23-22-24-55(71(54)103-56-34-36-57(37-35-56)105(97,98)99)33-43-67-76(6,7)60-50-58(106(100,101)102)38-41-65(60)83(67)47-20-21-48-104(94,95)96)82(64)46-19-11-14-28-69(87)78-44-17-15-25-61(72(89)90)79-70(88)29-13-10-9-12-27-68(86)77-45-18-16-26-62(73(91)92)80-74(93)81(8)63(53(3)85)40-31-52(2)84/h30,32-39,41-43,49-50,61-63H,1,9-29,31,40,44-48H2,2-8H3,(H,77,86)(H,78,87)(H,79,88)(H,80,93)(H,89,90)(H,91,92)(H,94,95,96)(H,97,98,99)(H,100,101,102)/b42-32+,55-33+,67-43+
• InChIKey: OXPVCBAVLSAMLG-HVUQKUKXSA-N
• XLogP: 8.72
• TPSA: 406.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1532.91
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid?

The IUPAC name of 2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid (CID 90909704) is 2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid.

What is the SMILES notation for 2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid?

The canonical SMILES for 2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid is C=c1ccc2c(c1)C(C)(C)[C-](/C=C/C1=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC1)[N+]=2CCCCCC(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N(C)C(CCC(C)=O)C(C)=O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid?

The InChIKey is OXPVCBAVLSAMLG-HVUQKUKXSA-N. The full InChI is InChI=1S/C76H105N7O20S3/c1-51-30-39-64-59(49-51)75(4,5)66(42-32-54-23-22-24-55(71(54)103-56-34-36-57(37-35-56)105(97,98)99)33-43-67-76(6,7)60-50-58(106(100,101)102)38-41-65(60)83(67)47-20-21-48-104(94,95)96)82(64)46-19-11-14-28-69(87)78-44-17-15-25-61(72(89)90)79-70(88)29-13-10-9-12-27-68(86)77-45-18-16-26-62(73(91)92)80-74(93)81(8)63(53(3)85)40-31-52(2)84/h30,32-39,41-43,49-50,61-63H,1,9-29,31,40,44-48H2,2-8H3,(H,77,86)(H,78,87)(H,79,88)(H,80,93)(H,89,90)(H,91,92)(H,94,95,96)(H,97,98,99)(H,100,101,102)/b42-32+,55-33+,67-43+.

What are the key properties of 2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid?

2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid has a molecular weight of 1532.91 g/mol, XLogP of 8.72, 44 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-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-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid is sourced from PubChem (CID 90909704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).