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

C25H33ClN2O2 — CID 100703862

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

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide (PubChem CID 100703862) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
• PubChem CID: 100703862
• Molecular Formula: C25H33ClN2O2
• Molecular Weight: 429.00 g/mol
• Exact Mass: 428.22
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1
• InChI: InChI=1S/C25H33ClN2O2/c1-5-19(4)27-25(30)23(6-2)28(17-21-11-14-22(26)15-12-21)24(29)16-13-20-9-7-18(3)8-10-20/h7-12,14-15,19,23H,5-6,13,16-17H2,1-4H3,(H,27,30)/t19-,23-/m0/s1
• InChIKey: MONUVAPHOZPCKK-CVDCTZTESA-N
• XLogP: 5.30
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.00
LogP ≤ 5	5.30
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-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide (CID 100703862) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide.

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

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

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

The InChIKey is MONUVAPHOZPCKK-CVDCTZTESA-N. The full InChI is InChI=1S/C25H33ClN2O2/c1-5-19(4)27-25(30)23(6-2)28(17-21-11-14-22(26)15-12-21)24(29)16-13-20-9-7-18(3)8-10-20/h7-12,14-15,19,23H,5-6,13,16-17H2,1-4H3,(H,27,30)/t19-,23-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide has a molecular weight of 429.00 g/mol, XLogP of 5.30, 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-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 100703862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).