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

C28H40N2O4 — CID 100650886

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

(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100650886) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is (2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 100650886
• Molecular Formula: C28H40N2O4
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.30
• IUPAC Name: (2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC
• InChI: InChI=1S/C28H40N2O4/c1-6-21(5)29-28(32)24(7-2)30(20-23-13-11-10-12-14-23)27(31)18-16-22-15-17-25(33-8-3)26(19-22)34-9-4/h10-15,17,19,21,24H,6-9,16,18,20H2,1-5H3,(H,29,32)/t21-,24+/m0/s1
• InChIKey: GFQLZAIYUKYWGK-XUZZJYLKSA-N
• XLogP: 5.14
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100650886) is (2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide.

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

The canonical SMILES for (2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide is CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC.

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

The InChIKey is GFQLZAIYUKYWGK-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-6-21(5)29-28(32)24(7-2)30(20-23-13-11-10-12-14-23)27(31)18-16-22-15-17-25(33-8-3)26(19-22)34-9-4/h10-15,17,19,21,24H,6-9,16,18,20H2,1-5H3,(H,29,32)/t21-,24+/m0/s1.

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

(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 468.64 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100650886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).