4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide

C32H38FN3O4S — CID 100512938

About 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 100512938) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• PubChem CID: 100512938
• Molecular Formula: C32H38FN3O4S
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.26
• IUPAC Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• SMILES: CN(CCCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H38FN3O4S/c1-35(41(39,40)28-18-6-3-7-19-28)22-12-21-31(37)36(24-26-15-8-11-20-29(26)33)30(23-25-13-4-2-5-14-25)32(38)34-27-16-9-10-17-27/h2-8,11,13-15,18-20,27,30H,9-10,12,16-17,21-24H2,1H3,(H,34,38)/t30-/m0/s1
• InChIKey: GMGSZHOYCVXEAN-PMERELPUSA-N
• XLogP: 4.93
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (CID 100512938) is 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is CN(CCCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

The InChIKey is GMGSZHOYCVXEAN-PMERELPUSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-35(41(39,40)28-18-6-3-7-19-28)22-12-21-31(37)36(24-26-15-8-11-20-29(26)33)30(23-25-13-4-2-5-14-25)32(38)34-27-16-9-10-17-27/h2-8,11,13-15,18-20,27,30H,9-10,12,16-17,21-24H2,1H3,(H,34,38)/t30-/m0/s1.

What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 579.74 g/mol, XLogP of 4.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 100512938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).