N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

C35H45N3O4S — CID 133264293

About N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 133264293) has the molecular formula C35H45N3O4S and a molecular weight of 603.83 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 133264293
• Molecular Formula: C35H45N3O4S
• Molecular Weight: 603.83 g/mol
• Exact Mass: 603.31
• IUPAC Name: N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• SMILES: Cc1cccc(CN(C(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C35H45N3O4S/c1-26-12-10-15-30(21-26)25-37(33(24-29-13-6-5-7-14-29)35(40)36-31-16-8-9-17-31)34(39)18-11-19-38(43(4,41)42)32-22-27(2)20-28(3)23-32/h5-7,10,12-15,20-23,31,33H,8-9,11,16-19,24-25H2,1-4H3,(H,36,40)
• InChIKey: UVXYZSLIXBWHFO-UHFFFAOYSA-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-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The IUPAC name of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 133264293) is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

What is the SMILES notation for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The canonical SMILES for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is Cc1cccc(CN(C(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.

What is the InChIKey of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

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

What are the key properties of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-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-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 133264293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).