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

C31H33N3O6 — CID 59254498

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

benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 59254498) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-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-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 59254498
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)OCc2ccccc2)CO1
• InChI: InChI=1S/C31H33N3O6/c1-31(21-40-31)28(36)25(17-22-11-5-2-6-12-22)34-29(37)26(18-23-13-7-3-8-14-23)33-27(35)19-32-30(38)39-20-24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3,(H,32,38)(H,33,35)(H,34,37)/t25-,26-,31+/m0/s1
• InChIKey: XPJAOGOAAIUFKB-ZBKIVJSUSA-N
• XLogP: 2.73
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.73
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-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-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-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (CID 59254498) is benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-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-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-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-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)OCc2ccccc2)CO1.

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

The InChIKey is XPJAOGOAAIUFKB-ZBKIVJSUSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-31(21-40-31)28(36)25(17-22-11-5-2-6-12-22)34-29(37)26(18-23-13-7-3-8-14-23)33-27(35)19-32-30(38)39-20-24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3,(H,32,38)(H,33,35)(H,34,37)/t25-,26-,31+/m0/s1.

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

benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 543.62 g/mol, XLogP of 2.73, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 59254498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).