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

C33H41N3O4S — CID 125102007

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

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 125102007) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
• PubChem CID: 125102007
• Molecular Formula: C33H41N3O4S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.28
• IUPAC Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
• SMILES: Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C33H41N3O4S/c1-26-14-9-10-17-28(26)25-36(32(37)22-13-23-35(2)41(39,40)30-20-7-4-8-21-30)31(24-27-15-5-3-6-16-27)33(38)34-29-18-11-12-19-29/h3-10,14-17,20-21,29,31H,11-13,18-19,22-25H2,1-2H3,(H,34,38)/t31-/m1/s1
• InChIKey: VGRNJAXEMNPQIG-WJOKGBTCSA-N
• XLogP: 5.09
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide (CID 125102007) is 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide.

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

The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide is Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1.

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

The InChIKey is VGRNJAXEMNPQIG-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-26-14-9-10-17-28(26)25-36(32(37)22-13-23-35(2)41(39,40)30-20-7-4-8-21-30)31(24-27-15-5-3-6-16-27)33(38)34-29-18-11-12-19-29/h3-10,14-17,20-21,29,31H,11-13,18-19,22-25H2,1-2H3,(H,34,38)/t31-/m1/s1.

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

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 575.78 g/mol, XLogP of 5.09, 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-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125102007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).