N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide

C25H30Cl2N2O2 — CID 100533245

IUPACN-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
SMILESCCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C25H30Cl2N2O2/c1-2-8-24(30)29(17-19-13-14-20(26)16-22(19)27)23(15-18-9-4-3-5-10-18)25(31)28-21-11-6-7-12-21/h3-5,9-10,13-14,16,21,23H,2,6-8,11-12,15,17H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyMZVKAGPBZQZWPU-QHCPKHFHSA-N
MW461.43 g/mol
LogP5.79
Rot. Bonds9

About N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide

N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 100533245) has the molecular formula C25H30Cl2N2O2 and a molecular weight of 461.43 g/mol. Its IUPAC name is N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
PubChem CID100533245
Molecular FormulaC25H30Cl2N2O2
Molecular Weight461.43 g/mol
Exact Mass460.17
IUPAC NameN-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
SMILESCCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C25H30Cl2N2O2/c1-2-8-24(30)29(17-19-13-14-20(26)16-22(19)27)23(15-18-9-4-3-5-10-18)25(31)28-21-11-6-7-12-21/h3-5,9-10,13-14,16,21,23H,2,6-8,11-12,15,17H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyMZVKAGPBZQZWPU-QHCPKHFHSA-N
XLogP5.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132763991
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-3-phenylpropanamide
CID 100647407
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100533487
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100647701
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 132616133
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 132612519
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100688490
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100528825
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248504
2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250948
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648682
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100649113

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?
The IUPAC name of N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 100533245) is N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide.
What is the SMILES notation for N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?
The canonical SMILES for N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide is CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1.
What is the InChIKey of N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?
The InChIKey is MZVKAGPBZQZWPU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30Cl2N2O2/c1-2-8-24(30)29(17-19-13-14-20(26)16-22(19)27)23(15-18-9-4-3-5-10-18)25(31)28-21-11-6-7-12-21/h3-5,9-10,13-14,16,21,23H,2,6-8,11-12,15,17H2,1H3,(H,28,31)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 461.43 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 100533245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).