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

C30H33FN2O2 — CID 100518501

IUPAC(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C30H33FN2O2/c1-22-9-5-6-12-25(22)20-29(34)33(21-24-15-17-26(31)18-16-24)28(19-23-10-3-2-4-11-23)30(35)32-27-13-7-8-14-27/h2-6,9-12,15-18,27-28H,7-8,13-14,19-21H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyOFLWHNNMSLVLOF-NDEPHWFRSA-N
MW472.60 g/mol
LogP5.38
Rot. Bonds9

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

(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100518501) has the molecular formula C30H33FN2O2 and a molecular weight of 472.60 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID100518501
Molecular FormulaC30H33FN2O2
Molecular Weight472.60 g/mol
Exact Mass472.25
IUPAC Name(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C30H33FN2O2/c1-22-9-5-6-12-25(22)20-29(34)33(21-24-15-17-26(31)18-16-24)28(19-23-10-3-2-4-11-23)30(35)32-27-13-7-8-14-27/h2-6,9-12,15-18,27-28H,7-8,13-14,19-21H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyOFLWHNNMSLVLOF-NDEPHWFRSA-N
XLogP5.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263659
(2S)-N-cyclohexyl-2-[[2-(2-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590237
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191
N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252797
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100513963
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100641019
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100538338
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606028
N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248980
(2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100513550
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100576330

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide (CID 100518501) is (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide is Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is OFLWHNNMSLVLOF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33FN2O2/c1-22-9-5-6-12-25(22)20-29(34)33(21-24-15-17-26(31)18-16-24)28(19-23-10-3-2-4-11-23)30(35)32-27-13-7-8-14-27/h2-6,9-12,15-18,27-28H,7-8,13-14,19-21H2,1H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 472.60 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100518501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).