benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C31H33N3O6 — CID 87280979

About benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 87280979) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 87280979
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)C1(C)CO1)c1ccccc1
• InChI: InChI=1S/C31H33N3O6/c1-21(32-30(38)39-19-23-14-8-4-9-15-23)28(36)33-25(18-22-12-6-3-7-13-22)29(37)34-26(24-16-10-5-11-17-24)27(35)31(2)20-40-31/h3-17,21,25-26H,18-20H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t21?,25-,26-,31?/m0/s1
• InChIKey: IXPJYYYSMAGMPX-XBDQPOQGSA-N
• XLogP: 3.24
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.24
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-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 87280979) is benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)C1(C)CO1)c1ccccc1.

What is the InChIKey of benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is IXPJYYYSMAGMPX-XBDQPOQGSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-21(32-30(38)39-19-23-14-8-4-9-15-23)28(36)33-25(18-22-12-6-3-7-13-22)29(37)34-26(24-16-10-5-11-17-24)27(35)31(2)20-40-31/h3-17,21,25-26H,18-20H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t21?,25-,26-,31?/m0/s1.

What are the key properties of benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 543.62 g/mol, XLogP of 3.24, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87280979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).