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

C33H41N3O5S — CID 100547621

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

4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 100547621) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
• PubChem CID: 100547621
• Molecular Formula: C33H41N3O5S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.28
• IUPAC Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C33H41N3O5S/c1-35(42(39,40)30-19-7-4-8-20-30)22-12-21-32(37)36(25-27-15-11-18-29(23-27)41-2)31(24-26-13-5-3-6-14-26)33(38)34-28-16-9-10-17-28/h3-8,11,13-15,18-20,23,28,31H,9-10,12,16-17,21-22,24-25H2,1-2H3,(H,34,38)/t31-/m0/s1
• InChIKey: KXHLTJNHCPGBTP-HKBQPEDESA-N
• XLogP: 4.79
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide (CID 100547621) is 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide.

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

The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.

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

The InChIKey is KXHLTJNHCPGBTP-HKBQPEDESA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-35(42(39,40)30-19-7-4-8-20-30)22-12-21-32(37)36(25-27-15-11-18-29(23-27)41-2)31(24-26-13-5-3-6-14-26)33(38)34-28-16-9-10-17-28/h3-8,11,13-15,18-20,23,28,31H,9-10,12,16-17,21-22,24-25H2,1-2H3,(H,34,38)/t31-/m0/s1.

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

4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 591.77 g/mol, XLogP of 4.79, 14 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 100547621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).