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

C28H39ClN2O2 — CID 100693866

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

(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide (PubChem CID 100693866) has the molecular formula C28H39ClN2O2 and a molecular weight of 471.09 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide
• PubChem CID: 100693866
• Molecular Formula: C28H39ClN2O2
• Molecular Weight: 471.09 g/mol
• Exact Mass: 470.27
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H39ClN2O2/c1-7-20(3)30-27(33)25(8-2)31(19-22-11-9-10-12-24(22)29)26(32)18-15-21-13-16-23(17-14-21)28(4,5)6/h9-14,16-17,20,25H,7-8,15,18-19H2,1-6H3,(H,30,33)/t20-,25+/m0/s1
• InChIKey: JEBPFSPTFPQSRC-NBGIEHNGSA-N
• XLogP: 6.29
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.09
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide (CID 100693866) is (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide.

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

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1.

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

The InChIKey is JEBPFSPTFPQSRC-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H39ClN2O2/c1-7-20(3)30-27(33)25(8-2)31(19-22-11-9-10-12-24(22)29)26(32)18-15-21-13-16-23(17-14-21)28(4,5)6/h9-14,16-17,20,25H,7-8,15,18-19H2,1-6H3,(H,30,33)/t20-,25+/m0/s1.

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

(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide has a molecular weight of 471.09 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100693866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).