2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

C34H42N2O4 — CID 133263604

IUPAC2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1OCC
InChIInChI=1S/C34H42N2O4/c1-3-39-31-21-19-27(24-32(31)40-4-2)20-22-33(37)36(25-28-15-9-6-10-16-28)30(23-26-13-7-5-8-14-26)34(38)35-29-17-11-12-18-29/h5-10,13-16,19,21,24,29-30H,3-4,11-12,17-18,20,22-23,25H2,1-2H3,(H,35,38)
InChIKeyRRMWTMPSBJJMEO-UHFFFAOYSA-N
MW542.72 g/mol
LogP6.12
Rot. Bonds14

About 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133263604) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133263604
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Name2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1OCC
InChIInChI=1S/C34H42N2O4/c1-3-39-31-21-19-27(24-32(31)40-4-2)20-22-33(37)36(25-28-15-9-6-10-16-28)30(23-26-13-7-5-8-14-26)34(38)35-29-17-11-12-18-29/h5-10,13-16,19,21,24,29-30H,3-4,11-12,17-18,20,22-23,25H2,1-2H3,(H,35,38)
InChIKeyRRMWTMPSBJJMEO-UHFFFAOYSA-N
XLogP6.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605038
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 132618643
2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248113
(2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527341
2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253395
(2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100620889
2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide
CID 132621358
(2R)-2-[benzyl(3-phenylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571887
(2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505649
(2R)-2-[benzyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527518
(2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100599845
N-cyclopentyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132620714

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133263604) is 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is CCOc1ccc(CCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1OCC.
What is the InChIKey of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is RRMWTMPSBJJMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-3-39-31-21-19-27(24-32(31)40-4-2)20-22-33(37)36(25-28-15-9-6-10-16-28)30(23-26-13-7-5-8-14-26)34(38)35-29-17-11-12-18-29/h5-10,13-16,19,21,24,29-30H,3-4,11-12,17-18,20,22-23,25H2,1-2H3,(H,35,38).
What are the key properties of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 542.72 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133263604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).