(2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide

C31H42N4O7 — CID 57175965

About (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide

(2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide (PubChem CID 57175965) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide
• PubChem CID: 57175965
• Molecular Formula: C31H42N4O7
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide
• SMILES: COc1ccc(CN2CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3O[C@H]3C(=O)NCc3ccccc3)CC2)c(OC)c1OC
• InChI: InChI=1S/C31H42N4O7/c1-20(2)17-23(33-30(37)28-27(42-28)29(36)32-18-21-9-7-6-8-10-21)31(38)35-15-13-34(14-16-35)19-22-11-12-24(39-3)26(41-5)25(22)40-4/h6-12,20,23,27-28H,13-19H2,1-5H3,(H,32,36)(H,33,37)/t23-,27+,28+/m0/s1
• InChIKey: VZECSFKKROQCIT-MLKSZZLFSA-N
• XLogP: 1.97
• TPSA: 121.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide?

The IUPAC name of (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide (CID 57175965) is (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide.

What is the SMILES notation for (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide?

The canonical SMILES for (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide is COc1ccc(CN2CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3O[C@H]3C(=O)NCc3ccccc3)CC2)c(OC)c1OC.

What is the InChIKey of (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide?

The InChIKey is VZECSFKKROQCIT-MLKSZZLFSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-20(2)17-23(33-30(37)28-27(42-28)29(36)32-18-21-9-7-6-8-10-21)31(38)35-15-13-34(14-16-35)19-22-11-12-24(39-3)26(41-5)25(22)40-4/h6-12,20,23,27-28H,13-19H2,1-5H3,(H,32,36)(H,33,37)/t23-,27+,28+/m0/s1.

What are the key properties of (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide?

(2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide has a molecular weight of 582.70 g/mol, XLogP of 1.97, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide is sourced from PubChem (CID 57175965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).