6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid

C66H77N7O23S5 — CID 118475132

IUPAC6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
SMILESC=C(/C=C/C=C1/N(CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C)C(C)(C)c1cc(-c2cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c2)c2ccc(S(=O)(=O)O)cc2c1C
InChIInChI=1S/C66H77N7O23S5/c1-39(65(3,4)51-37-48(45-21-19-43(100(91,92)93)35-47(45)40(51)2)41-31-53(61(78)67-23-11-7-9-17-58(74)75)71-55(32-41)63(80)69-25-29-98(85,86)87)15-13-16-57-66(5,6)52-38-49(46-22-20-44(101(94,95)96)36-50(46)60(52)73(57)27-14-28-97(82,83)84)42-33-54(62(79)68-24-12-8-10-18-59(76)77)72-56(34-42)64(81)70-26-30-99(88,89)90/h13,15-16,19-22,31-38H,1,7-12,14,17-18,23-30H2,2-6H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,74,75)(H,76,77)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)/b15-13+,57-16+
InChIKeyHTUSCPXCQPICPX-XAIJXISDSA-N
MW1496.70 g/mol
LogP7.25
Rot. Bonds34

About 6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid

6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid (PubChem CID 118475132) has the molecular formula C66H77N7O23S5 and a molecular weight of 1496.70 g/mol. Its IUPAC name is 6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
PubChem CID118475132
Molecular FormulaC66H77N7O23S5
Molecular Weight1496.70 g/mol
Exact Mass1495.37
IUPAC Name6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
SMILESC=C(/C=C/C=C1/N(CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C)C(C)(C)c1cc(-c2cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c2)c2ccc(S(=O)(=O)O)cc2c1C
InChIInChI=1S/C66H77N7O23S5/c1-39(65(3,4)51-37-48(45-21-19-43(100(91,92)93)35-47(45)40(51)2)41-31-53(61(78)67-23-11-7-9-17-58(74)75)71-55(32-41)63(80)69-25-29-98(85,86)87)15-13-16-57-66(5,6)52-38-49(46-22-20-44(101(94,95)96)36-50(46)60(52)73(57)27-14-28-97(82,83)84)42-33-54(62(79)68-24-12-8-10-18-59(76)77)72-56(34-42)64(81)70-26-30-99(88,89)90/h13,15-16,19-22,31-38H,1,7-12,14,17-18,23-30H2,2-6H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,74,75)(H,76,77)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)/b15-13+,57-16+
InChIKeyHTUSCPXCQPICPX-XAIJXISDSA-N
XLogP7.25
TPSA491.87 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001496.70
LogP ≤ 57.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid (CID 118475132) is 6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid is C=C(/C=C/C=C1/N(CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C)C(C)(C)c1cc(-c2cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c2)c2ccc(S(=O)(=O)O)cc2c1C.
What is the InChIKey of 6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The InChIKey is HTUSCPXCQPICPX-XAIJXISDSA-N. The full InChI is InChI=1S/C66H77N7O23S5/c1-39(65(3,4)51-37-48(45-21-19-43(100(91,92)93)35-47(45)40(51)2)41-31-53(61(78)67-23-11-7-9-17-58(74)75)71-55(32-41)63(80)69-25-29-98(85,86)87)15-13-16-57-66(5,6)52-38-49(46-22-20-44(101(94,95)96)36-50(46)60(52)73(57)27-14-28-97(82,83)84)42-33-54(62(79)68-24-12-8-10-18-59(76)77)72-56(34-42)64(81)70-26-30-99(88,89)90/h13,15-16,19-22,31-38H,1,7-12,14,17-18,23-30H2,2-6H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,74,75)(H,76,77)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)/b15-13+,57-16+.
What are the key properties of 6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid has a molecular weight of 1496.70 g/mol, XLogP of 7.25, 34 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2E)-2-[(E)-5-[4-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-7-sulfonaphthalen-2-yl]-5-methyl-4-methylidenehex-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 118475132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).