(2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide

C29H30N2O6 — CID 158119760

About (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide

(2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide (PubChem CID 158119760) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide
• PubChem CID: 158119760
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide
• SMILES: COc1ccc(C[C@H](CC(=O)c2cccc(=O)[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C29H30N2O6/c1-29(18-37-29)27(34)24(16-19-7-4-3-5-8-19)31-28(35)21(15-20-11-13-22(36-2)14-12-20)17-25(32)23-9-6-10-26(33)30-23/h3-14,21,24H,15-18H2,1-2H3,(H,30,33)(H,31,35)/t21-,24+,29-/m1/s1
• InChIKey: FRLOYDYUQJJDFI-ATJNGWRESA-N
• XLogP: 2.90
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide?

The IUPAC name of (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide (CID 158119760) is (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide.

What is the SMILES notation for (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide?

The canonical SMILES for (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide is COc1ccc(C[C@H](CC(=O)c2cccc(=O)[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide?

The InChIKey is FRLOYDYUQJJDFI-ATJNGWRESA-N. The full InChI is InChI=1S/C29H30N2O6/c1-29(18-37-29)27(34)24(16-19-7-4-3-5-8-19)31-28(35)21(15-20-11-13-22(36-2)14-12-20)17-25(32)23-9-6-10-26(33)30-23/h3-14,21,24H,15-18H2,1-2H3,(H,30,33)(H,31,35)/t21-,24+,29-/m1/s1.

What are the key properties of (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide?

(2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide has a molecular weight of 502.57 g/mol, XLogP of 2.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-4-oxo-4-(6-oxo-1H-pyridin-2-yl)butanamide is sourced from PubChem (CID 158119760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).