N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

C33H40ClN3O5S — CID 125099018

About N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125099018) has the molecular formula C33H40ClN3O5S and a molecular weight of 626.22 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 125099018
• Molecular Formula: C33H40ClN3O5S
• Molecular Weight: 626.22 g/mol
• Exact Mass: 625.24
• IUPAC Name: N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
• SMILES: COc1ccccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C33H40ClN3O5S/c1-42-31-20-11-10-19-29(31)37(43(2,40)41)22-12-21-32(38)36(24-26-15-6-9-18-28(26)34)30(23-25-13-4-3-5-14-25)33(39)35-27-16-7-8-17-27/h3-6,9-11,13-15,18-20,27,30H,7-8,12,16-17,21-24H2,1-2H3,(H,35,39)/t30-/m1/s1
• InChIKey: RIBNOCHUOURXLP-SSEXGKCCSA-N
• XLogP: 5.59
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.22
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 125099018) is N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.

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

The InChIKey is RIBNOCHUOURXLP-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H40ClN3O5S/c1-42-31-20-11-10-19-29(31)37(43(2,40)41)22-12-21-32(38)36(24-26-15-6-9-18-28(26)34)30(23-25-13-4-3-5-14-25)33(39)35-27-16-7-8-17-27/h3-6,9-11,13-15,18-20,27,30H,7-8,12,16-17,21-24H2,1-2H3,(H,35,39)/t30-/m1/s1.

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

N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 626.22 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125099018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).