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

C29H41N3O5S — CID 125058990

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

N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 125058990) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• PubChem CID: 125058990
• Molecular Formula: C29H41N3O5S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.28
• IUPAC Name: N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C29H41N3O5S/c1-21-15-16-26(18-22(21)2)32(38(5,35)36)17-9-14-28(33)31(20-24-10-8-13-27(19-24)37-4)23(3)29(34)30-25-11-6-7-12-25/h8,10,13,15-16,18-19,23,25H,6-7,9,11-12,14,17,20H2,1-5H3,(H,30,34)/t23-/m1/s1
• InChIKey: PITYIEQKRXYIBB-HSZRJFAPSA-N
• XLogP: 4.33
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 125058990) is N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

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

The canonical SMILES for N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1.

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

The InChIKey is PITYIEQKRXYIBB-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-21-15-16-26(18-22(21)2)32(38(5,35)36)17-9-14-28(33)31(20-24-10-8-13-27(19-24)37-4)23(3)29(34)30-25-11-6-7-12-25/h8,10,13,15-16,18-19,23,25H,6-7,9,11-12,14,17,20H2,1-5H3,(H,30,34)/t23-/m1/s1.

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

N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 543.73 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125058990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).