N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

C35H45N3O4S — CID 125086017

About N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 125086017) has the molecular formula C35H45N3O4S and a molecular weight of 603.83 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 125086017
• Molecular Formula: C35H45N3O4S
• Molecular Weight: 603.83 g/mol
• Exact Mass: 603.31
• IUPAC Name: N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
• SMILES: Cc1ccc(CN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C35H45N3O4S/c1-26-19-21-30(22-20-26)25-37(33(24-29-13-6-5-7-14-29)35(40)36-31-15-8-9-16-31)34(39)18-11-23-38(43(4,41)42)32-17-10-12-27(2)28(32)3/h5-7,10,12-14,17,19-22,31,33H,8-9,11,15-16,18,23-25H2,1-4H3,(H,36,40)/t33-/m1/s1
• InChIKey: DGNUNARPHYSNJR-MGBGTMOVSA-N
• XLogP: 5.86
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.83
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (CID 125086017) is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

The canonical SMILES for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.

What is the InChIKey of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

The InChIKey is DGNUNARPHYSNJR-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H45N3O4S/c1-26-19-21-30(22-20-26)25-37(33(24-29-13-6-5-7-14-29)35(40)36-31-15-8-9-16-31)34(39)18-11-23-38(43(4,41)42)32-17-10-12-27(2)28(32)3/h5-7,10,12-14,17,19-22,31,33H,8-9,11,15-16,18,23-25H2,1-4H3,(H,36,40)/t33-/m1/s1.

What are the key properties of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 603.83 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125086017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).