(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide

C25H32Cl2N2O2 — CID 100731042

About (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide (PubChem CID 100731042) has the molecular formula C25H32Cl2N2O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
• PubChem CID: 100731042
• Molecular Formula: C25H32Cl2N2O2
• Molecular Weight: 463.45 g/mol
• Exact Mass: 462.18
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1
• InChI: InChI=1S/C25H32Cl2N2O2/c1-5-18(4)28-25(31)23(6-2)29(16-20-11-13-21(26)22(27)15-20)24(30)14-12-19-9-7-17(3)8-10-19/h7-11,13,15,18,23H,5-6,12,14,16H2,1-4H3,(H,28,31)/t18-,23-/m0/s1
• InChIKey: ZPZLYWXNPVCMNU-MBSDFSHPSA-N
• XLogP: 5.96
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide (CID 100731042) is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide?

The InChIKey is ZPZLYWXNPVCMNU-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2/c1-5-18(4)28-25(31)23(6-2)29(16-20-11-13-21(26)22(27)15-20)24(30)14-12-19-9-7-17(3)8-10-19/h7-11,13,15,18,23H,5-6,12,14,16H2,1-4H3,(H,28,31)/t18-,23-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide has a molecular weight of 463.45 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 100731042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).