3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid

C48H49N7O9S — CID 23378342

IUPAC3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)c3ccc(-c4nc5cc(C(=O)NC(Cc6c[nH]c7ccc(OCC(=O)O)cc67)C(=O)O)ccc5n4C4CCCCC4)cc3)cccc12
InChIInChI=1S/C48H49N7O9S/c1-54(2)41-12-6-11-36-35(41)10-7-13-43(36)65(62,63)51-23-22-49-46(58)30-16-14-29(15-17-30)45-52-39-24-31(18-21-42(39)55(45)33-8-4-3-5-9-33)47(59)53-40(48(60)61)25-32-27-50-38-20-19-34(26-37(32)38)64-28-44(56)57/h6-7,10-21,24,26-27,33,40,50-51H,3-5,8-9,22-23,25,28H2,1-2H3,(H,49,58)(H,53,59)(H,56,57)(H,60,61)
InChIKeyGQBJELLSDGOOTF-UHFFFAOYSA-N
MW900.03 g/mol
LogP6.51
Rot. Bonds17

About 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid

3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 23378342) has the molecular formula C48H49N7O9S and a molecular weight of 900.03 g/mol. Its IUPAC name is 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID23378342
Molecular FormulaC48H49N7O9S
Molecular Weight900.03 g/mol
Exact Mass899.33
IUPAC Name3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)c3ccc(-c4nc5cc(C(=O)NC(Cc6c[nH]c7ccc(OCC(=O)O)cc67)C(=O)O)ccc5n4C4CCCCC4)cc3)cccc12
InChIInChI=1S/C48H49N7O9S/c1-54(2)41-12-6-11-36-35(41)10-7-13-43(36)65(62,63)51-23-22-49-46(58)30-16-14-29(15-17-30)45-52-39-24-31(18-21-42(39)55(45)33-8-4-3-5-9-33)47(59)53-40(48(60)61)25-32-27-50-38-20-19-34(26-37(32)38)64-28-44(56)57/h6-7,10-21,24,26-27,33,40,50-51H,3-5,8-9,22-23,25,28H2,1-2H3,(H,49,58)(H,53,59)(H,56,57)(H,60,61)
InChIKeyGQBJELLSDGOOTF-UHFFFAOYSA-N
XLogP6.51
TPSA225.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.03
LogP ≤ 56.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid (CID 23378342) is 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid is CN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)c3ccc(-c4nc5cc(C(=O)NC(Cc6c[nH]c7ccc(OCC(=O)O)cc67)C(=O)O)ccc5n4C4CCCCC4)cc3)cccc12.
What is the InChIKey of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is GQBJELLSDGOOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N7O9S/c1-54(2)41-12-6-11-36-35(41)10-7-13-43(36)65(62,63)51-23-22-49-46(58)30-16-14-29(15-17-30)45-52-39-24-31(18-21-42(39)55(45)33-8-4-3-5-9-33)47(59)53-40(48(60)61)25-32-27-50-38-20-19-34(26-37(32)38)64-28-44(56)57/h6-7,10-21,24,26-27,33,40,50-51H,3-5,8-9,22-23,25,28H2,1-2H3,(H,49,58)(H,53,59)(H,56,57)(H,60,61).
What are the key properties of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 900.03 g/mol, XLogP of 6.51, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23378342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).