(2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

C33H39FN2O4 — CID 100620889

IUPAC(2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C33H39FN2O4/c1-39-30-19-15-25(22-31(30)40-2)16-20-32(37)36(23-26-13-17-27(34)18-14-26)29(21-24-9-5-3-6-10-24)33(38)35-28-11-7-4-8-12-28/h3,5-6,9-10,13-15,17-19,22,28-29H,4,7-8,11-12,16,20-21,23H2,1-2H3,(H,35,38)/t29-/m0/s1
InChIKeyLRPDODJAWJQJIK-LJAQVGFWSA-N
MW546.68 g/mol
LogP5.86
Rot. Bonds12

About (2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100620889) has the molecular formula C33H39FN2O4 and a molecular weight of 546.68 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100620889
Molecular FormulaC33H39FN2O4
Molecular Weight546.68 g/mol
Exact Mass546.29
IUPAC Name(2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C33H39FN2O4/c1-39-30-19-15-25(22-31(30)40-2)16-20-32(37)36(23-26-13-17-27(34)18-14-26)29(21-24-9-5-3-6-10-24)33(38)35-28-11-7-4-8-12-28/h3,5-6,9-10,13-15,17-19,22,28-29H,4,7-8,11-12,16,20-21,23H2,1-2H3,(H,35,38)/t29-/m0/s1
InChIKeyLRPDODJAWJQJIK-LJAQVGFWSA-N
XLogP5.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide with MolForge

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Related Compounds

2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253395
(2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527341
(2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100512762
(2R)-2-[benzyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527518
N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132615461
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516656
(2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594011
2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177166
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513860
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263604
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133252741
(2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605038

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100620889) is (2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1OC.
What is the InChIKey of (2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is LRPDODJAWJQJIK-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H39FN2O4/c1-39-30-19-15-25(22-31(30)40-2)16-20-32(37)36(23-26-13-17-27(34)18-14-26)29(21-24-9-5-3-6-10-24)33(38)35-28-11-7-4-8-12-28/h3,5-6,9-10,13-15,17-19,22,28-29H,4,7-8,11-12,16,20-21,23H2,1-2H3,(H,35,38)/t29-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 546.68 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100620889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).