(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid

C36H38N4O6 — CID 58907394

IUPAC(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)cc(OC)c1/C=C/C(=O)O
InChIInChI=1S/C36H38N4O6/c1-40-28-19-23(12-13-25(28)32(22-9-4-5-10-22)33(40)27-11-6-7-18-37-27)34(43)39-36(16-8-17-36)35(44)38-24-20-29(45-2)26(14-15-31(41)42)30(21-24)46-3/h6-7,11-15,18-22H,4-5,8-10,16-17H2,1-3H3,(H,38,44)(H,39,43)(H,41,42)/b15-14+
InChIKeyKLGRZFDKJQHEFC-CCEZHUSRSA-N
MW622.72 g/mol
LogP6.30
Rot. Bonds10

About (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 58907394) has the molecular formula C36H38N4O6 and a molecular weight of 622.72 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid
PubChem CID58907394
Molecular FormulaC36H38N4O6
Molecular Weight622.72 g/mol
Exact Mass622.28
IUPAC Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)cc(OC)c1/C=C/C(=O)O
InChIInChI=1S/C36H38N4O6/c1-40-28-19-23(12-13-25(28)32(22-9-4-5-10-22)33(40)27-11-6-7-18-37-27)34(43)39-36(16-8-17-36)35(44)38-24-20-29(45-2)26(14-15-31(41)42)30(21-24)46-3/h6-7,11-15,18-22H,4-5,8-10,16-17H2,1-3H3,(H,38,44)(H,39,43)(H,41,42)/b15-14+
InChIKeyKLGRZFDKJQHEFC-CCEZHUSRSA-N
XLogP6.30
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid (CID 58907394) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid is COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)cc(OC)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is KLGRZFDKJQHEFC-CCEZHUSRSA-N. The full InChI is InChI=1S/C36H38N4O6/c1-40-28-19-23(12-13-25(28)32(22-9-4-5-10-22)33(40)27-11-6-7-18-37-27)34(43)39-36(16-8-17-36)35(44)38-24-20-29(45-2)26(14-15-31(41)42)30(21-24)46-3/h6-7,11-15,18-22H,4-5,8-10,16-17H2,1-3H3,(H,38,44)(H,39,43)(H,41,42)/b15-14+.
What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 622.72 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 58907394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).