N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

C29H41N3O5S — CID 100521315

About N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (PubChem CID 100521315) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
• PubChem CID: 100521315
• Molecular Formula: C29H41N3O5S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.28
• IUPAC Name: N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
• SMILES: COc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C29H41N3O5S/c1-23(29(34)30-25-15-8-5-9-16-25)31(22-20-24-13-6-4-7-14-24)28(33)19-12-21-32(38(3,35)36)26-17-10-11-18-27(26)37-2/h4,6-7,10-11,13-14,17-18,23,25H,5,8-9,12,15-16,19-22H2,1-3H3,(H,30,34)/t23-/m0/s1
• InChIKey: NPSWMZABKUBIRI-QHCPKHFHSA-N
• XLogP: 4.15
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?

The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (CID 100521315) is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.

What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?

The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is COc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?

The InChIKey is NPSWMZABKUBIRI-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-23(29(34)30-25-15-8-5-9-16-25)31(22-20-24-13-6-4-7-14-24)28(33)19-12-21-32(38(3,35)36)26-17-10-11-18-27(26)37-2/h4,6-7,10-11,13-14,17-18,23,25H,5,8-9,12,15-16,19-22H2,1-3H3,(H,30,34)/t23-/m0/s1.

What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide has a molecular weight of 543.73 g/mol, XLogP of 4.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 100521315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).