2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid

C26H31N3O6 — CID 175695357

IUPAC2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)C2CC3CCCCC3N2C(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H31N3O6/c1-34-19-11-7-16(8-12-19)23(25(31)27-18-9-13-20(35-2)14-10-18)28-24(30)22-15-17-5-3-4-6-21(17)29(22)26(32)33/h7-14,17,21-23H,3-6,15H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/t17?,21?,22?,23-/m0/s1
InChIKeyOVAWJVLJBRJQDQ-UASPFYKSSA-N
MW481.55 g/mol
LogP3.81
Rot. Bonds7

About 2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid

2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid (PubChem CID 175695357) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
PubChem CID175695357
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)C2CC3CCCCC3N2C(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H31N3O6/c1-34-19-11-7-16(8-12-19)23(25(31)27-18-9-13-20(35-2)14-10-18)28-24(30)22-15-17-5-3-4-6-21(17)29(22)26(32)33/h7-14,17,21-23H,3-6,15H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/t17?,21?,22?,23-/m0/s1
InChIKeyOVAWJVLJBRJQDQ-UASPFYKSSA-N
XLogP3.81
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid with MolForge

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Related Compounds

(2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 162739482
(2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 162739452
(2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 162739427
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 69195632
1-(2-methoxybenzoyl)-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 42958677
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006
N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 129055060
methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71886936
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
CID 119225256
2-(cyclohexylamino)-2-(4-methoxyphenyl)acetic acid
CID 54892880
N-(4-methoxyphenyl)-1-(2-phenylcyclohexyl)piperidine-2-carboxamide
CID 173201100

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
The IUPAC name of 2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid (CID 175695357) is 2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
The canonical SMILES for 2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid is COc1ccc(NC(=O)[C@@H](NC(=O)C2CC3CCCCC3N2C(=O)O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
The InChIKey is OVAWJVLJBRJQDQ-UASPFYKSSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-34-19-11-7-16(8-12-19)23(25(31)27-18-9-13-20(35-2)14-10-18)28-24(30)22-15-17-5-3-4-6-21(17)29(22)26(32)33/h7-14,17,21-23H,3-6,15H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/t17?,21?,22?,23-/m0/s1.
What are the key properties of 2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid is sourced from PubChem (CID 175695357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).