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

C27H37ClN2O2 — CID 100563364

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

(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]propanamide (PubChem CID 100563364) has the molecular formula C27H37ClN2O2 and a molecular weight of 457.06 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]propanamide
• PubChem CID: 100563364
• Molecular Formula: C27H37ClN2O2
• Molecular Weight: 457.06 g/mol
• Exact Mass: 456.25
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H37ClN2O2/c1-7-19(2)29-26(32)20(3)30(18-22-10-15-24(28)16-11-22)25(31)17-12-21-8-13-23(14-9-21)27(4,5)6/h8-11,13-16,19-20H,7,12,17-18H2,1-6H3,(H,29,32)/t19-,20-/m0/s1
• InChIKey: DICHBPGDHJNXDT-PMACEKPBSA-N
• XLogP: 5.90
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.06
LogP ≤ 5	5.90
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-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]propanamide (CID 100563364) is (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]propanamide.

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

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

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

The InChIKey is DICHBPGDHJNXDT-PMACEKPBSA-N. The full InChI is InChI=1S/C27H37ClN2O2/c1-7-19(2)29-26(32)20(3)30(18-22-10-15-24(28)16-11-22)25(31)17-12-21-8-13-23(14-9-21)27(4,5)6/h8-11,13-16,19-20H,7,12,17-18H2,1-6H3,(H,29,32)/t19-,20-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]propanamide has a molecular weight of 457.06 g/mol, XLogP of 5.90, 9 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-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100563364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).