benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

C30H31N3O6 — CID 73126633

About benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 73126633) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 73126633
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: O=C(CNC(=O)OCc1ccccc1)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C1CO1
• InChI: InChI=1S/C30H31N3O6/c34-27(18-31-30(37)39-19-23-14-8-3-9-15-23)32-25(17-22-12-6-2-7-13-22)29(36)33-24(28(35)26-20-38-26)16-21-10-4-1-5-11-21/h1-15,24-26H,16-20H2,(H,31,37)(H,32,34)(H,33,36)
• InChIKey: DNJBYENYVIDLRT-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
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 benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (CID 73126633) is benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C1CO1.

What is the InChIKey of benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is DNJBYENYVIDLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c34-27(18-31-30(37)39-19-23-14-8-3-9-15-23)32-25(17-22-12-6-2-7-13-22)29(36)33-24(28(35)26-20-38-26)16-21-10-4-1-5-11-21/h1-15,24-26H,16-20H2,(H,31,37)(H,32,34)(H,33,36).

What are the key properties of benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?

benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 529.59 g/mol, XLogP of 2.34, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 73126633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).