4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide

C27H36ClN3O5S — CID 125051665

About 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide

4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 125051665) has the molecular formula C27H36ClN3O5S and a molecular weight of 550.12 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
• PubChem CID: 125051665
• Molecular Formula: C27H36ClN3O5S
• Molecular Weight: 550.12 g/mol
• Exact Mass: 549.21
• IUPAC Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
• SMILES: COc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C27H36ClN3O5S/c1-20(27(33)29-23-9-4-5-10-23)30(19-21-13-15-25(36-2)16-14-21)26(32)12-7-17-31(37(3,34)35)24-11-6-8-22(28)18-24/h6,8,11,13-16,18,20,23H,4-5,7,9-10,12,17,19H2,1-3H3,(H,29,33)/t20-/m1/s1
• InChIKey: CRKQIWRBGPRWQM-HXUWFJFHSA-N
• XLogP: 4.37
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.12
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide (CID 125051665) is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide.

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

The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide is COc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1.

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

The InChIKey is CRKQIWRBGPRWQM-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H36ClN3O5S/c1-20(27(33)29-23-9-4-5-10-23)30(19-21-13-15-25(36-2)16-14-21)26(32)12-7-17-31(37(3,34)35)24-11-6-8-22(28)18-24/h6,8,11,13-16,18,20,23H,4-5,7,9-10,12,17,19H2,1-3H3,(H,29,33)/t20-/m1/s1.

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

4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 550.12 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125051665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).