N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

C₂₈H₃₉N₃O₅S — CID 125056748

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

N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125056748) has the molecular formula C₂₈H₃₉N₃O₅S and a molecular weight of 529.70 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 125056748
• Molecular Formula: C₂₈H₃₉N₃O₅S
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.26
• IUPAC Name: N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
• SMILES: COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C28H39N3O5S/c1-22(28(33)29-24-15-8-5-9-16-24)30(21-23-13-6-4-7-14-23)27(32)19-12-20-31(37(3,34)35)25-17-10-11-18-26(25)36-2/h4,6-7,10-11,13-14,17-18,22,24H,5,8-9,12,15-16,19-21H2,1-3H3,(H,29,33)/t22-/m1/s1
• InChIKey: LAHULGXVQDIUTG-JOCHJYFZSA-N
• XLogP: 4.11
• 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	529.70
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 125056748) is N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O.

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

The InChIKey is LAHULGXVQDIUTG-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-22(28(33)29-24-15-8-5-9-16-24)30(21-23-13-6-4-7-14-23)27(32)19-12-20-31(37(3,34)35)25-17-10-11-18-26(25)36-2/h4,6-7,10-11,13-14,17-18,22,24H,5,8-9,12,15-16,19-21H2,1-3H3,(H,29,33)/t22-/m1/s1.

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

N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 529.70 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125056748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125056748 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.