(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide

C29H31ClN2O2 — CID 100504223

IUPAC(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C29H31ClN2O2/c30-25-17-15-24(16-18-25)21-32(28(33)20-23-11-5-2-6-12-23)27(19-22-9-3-1-4-10-22)29(34)31-26-13-7-8-14-26/h1-6,9-12,15-18,26-27H,7-8,13-14,19-21H2,(H,31,34)/t27-/m0/s1
InChIKeyJEIMQDSUDNYOHX-MHZLTWQESA-N
MW475.03 g/mol
LogP5.58
Rot. Bonds9

About (2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100504223) has the molecular formula C29H31ClN2O2 and a molecular weight of 475.03 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100504223
Molecular FormulaC29H31ClN2O2
Molecular Weight475.03 g/mol
Exact Mass474.21
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C29H31ClN2O2/c30-25-17-15-24(16-18-25)21-32(28(33)20-23-11-5-2-6-12-23)27(19-22-9-3-1-4-10-22)29(34)31-26-13-7-8-14-26/h1-6,9-12,15-18,26-27H,7-8,13-14,19-21H2,(H,31,34)/t27-/m0/s1
InChIKeyJEIMQDSUDNYOHX-MHZLTWQESA-N
XLogP5.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603817
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606028
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508712
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251462
2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177873
2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177876
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248504
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883
2-[benzyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263656
(2R)-2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100595238
(2R)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100576064
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide (CID 100504223) is (2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is JEIMQDSUDNYOHX-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31ClN2O2/c30-25-17-15-24(16-18-25)21-32(28(33)20-23-11-5-2-6-12-23)27(19-22-9-3-1-4-10-22)29(34)31-26-13-7-8-14-26/h1-6,9-12,15-18,26-27H,7-8,13-14,19-21H2,(H,31,34)/t27-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 475.03 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100504223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).