(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide

C31H35FN2O2 — CID 100511702

IUPAC(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C31H35FN2O2/c1-23-15-17-24(18-16-23)19-20-30(35)34(22-26-11-5-8-14-28(26)32)29(21-25-9-3-2-4-10-25)31(36)33-27-12-6-7-13-27/h2-5,8-11,14-18,27,29H,6-7,12-13,19-22H2,1H3,(H,33,36)/t29-/m0/s1
InChIKeyGAKKKRWUQYRRAG-LJAQVGFWSA-N
MW486.63 g/mol
LogP5.77
Rot. Bonds10

About (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 100511702) has the molecular formula C31H35FN2O2 and a molecular weight of 486.63 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
PubChem CID100511702
Molecular FormulaC31H35FN2O2
Molecular Weight486.63 g/mol
Exact Mass486.27
IUPAC Name(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C31H35FN2O2/c1-23-15-17-24(18-16-23)19-20-30(35)34(22-26-11-5-8-14-28(26)32)29(21-25-9-3-2-4-10-25)31(36)33-27-12-6-7-13-27/h2-5,8-11,14-18,27,29H,6-7,12-13,19-22H2,1H3,(H,33,36)/t29-/m0/s1
InChIKeyGAKKKRWUQYRRAG-LJAQVGFWSA-N
XLogP5.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100511723
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247720
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100511894
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 100612281
(2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100512762
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100509013
(2S)-N-cyclopentyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100513743
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100606439
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100611248
(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100513700
N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252456
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100606487

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide (CID 100511702) is (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide is Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is GAKKKRWUQYRRAG-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35FN2O2/c1-23-15-17-24(18-16-23)19-20-30(35)34(22-26-11-5-8-14-28(26)32)29(21-25-9-3-2-4-10-25)31(36)33-27-12-6-7-13-27/h2-5,8-11,14-18,27,29H,6-7,12-13,19-22H2,1H3,(H,33,36)/t29-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 486.63 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100511702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).