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

C32H37BrClN3O4S — CID 125105087

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

N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 125105087) has the molecular formula C32H37BrClN3O4S and a molecular weight of 675.09 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 125105087
• Molecular Formula: C32H37BrClN3O4S
• Molecular Weight: 675.09 g/mol
• Exact Mass: 673.14
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(Cl)c1
• InChI: InChI=1S/C32H37BrClN3O4S/c1-42(40,41)37(29-14-7-11-27(34)22-29)20-8-15-31(38)36(23-25-16-18-26(33)19-17-25)30(21-24-9-3-2-4-10-24)32(39)35-28-12-5-6-13-28/h2-4,7,9-11,14,16-19,22,28,30H,5-6,8,12-13,15,20-21,23H2,1H3,(H,35,39)/t30-/m1/s1
• InChIKey: YWCOWMNHSLNSBL-SSEXGKCCSA-N
• XLogP: 6.35
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.09
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 125105087) is N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(Cl)c1.

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

The InChIKey is YWCOWMNHSLNSBL-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37BrClN3O4S/c1-42(40,41)37(29-14-7-11-27(34)22-29)20-8-15-31(38)36(23-25-16-18-26(33)19-17-25)30(21-24-9-3-2-4-10-24)32(39)35-28-12-5-6-13-28/h2-4,7,9-11,14,16-19,22,28,30H,5-6,8,12-13,15,20-21,23H2,1H3,(H,35,39)/t30-/m1/s1.

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

N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 675.09 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 125105087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).