(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide

C28H39ClN2O4 — CID 100706211

About (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide (PubChem CID 100706211) has the molecular formula C28H39ClN2O4 and a molecular weight of 503.08 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
• PubChem CID: 100706211
• Molecular Formula: C28H39ClN2O4
• Molecular Weight: 503.08 g/mol
• Exact Mass: 502.26
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
• SMILES: CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)N[C@H](C)CC)cc1OCC
• InChI: InChI=1S/C28H39ClN2O4/c1-6-20(5)30-28(33)24(7-2)31(19-22-10-14-23(29)15-11-22)27(32)17-13-21-12-16-25(34-8-3)26(18-21)35-9-4/h10-12,14-16,18,20,24H,6-9,13,17,19H2,1-5H3,(H,30,33)/t20-,24-/m1/s1
• InChIKey: SQPHQGBUGJPZRG-HYBUGGRVSA-N
• XLogP: 5.79
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.08
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide (CID 100706211) is (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide.

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

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide is CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)N[C@H](C)CC)cc1OCC.

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

The InChIKey is SQPHQGBUGJPZRG-HYBUGGRVSA-N. The full InChI is InChI=1S/C28H39ClN2O4/c1-6-20(5)30-28(33)24(7-2)31(19-22-10-14-23(29)15-11-22)27(32)17-13-21-12-16-25(34-8-3)26(18-21)35-9-4/h10-12,14-16,18,20,24H,6-9,13,17,19H2,1-5H3,(H,30,33)/t20-,24-/m1/s1.

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

(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide has a molecular weight of 503.08 g/mol, XLogP of 5.79, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 100706211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).