benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate

C30H31ClN4O5 — CID 56993285

About benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate

benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate (PubChem CID 56993285) has the molecular formula C30H31ClN4O5 and a molecular weight of 564.06 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate
• PubChem CID: 56993285
• Molecular Formula: C30H31ClN4O5
• Molecular Weight: 564.06 g/mol
• Exact Mass: 563.20
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate
• SMILES: [2H]N(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1C=C(Cl)NO1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C30H31ClN4O5/c31-27-18-24(40-35-27)17-26(28(36)32-19-22-12-6-2-7-13-22)33-29(37)25(16-21-10-4-1-5-11-21)34-30(38)39-20-23-14-8-3-9-15-23/h1-15,18,24-26,35H,16-17,19-20H2,(H,32,36)(H,33,37)(H,34,38)/t24?,25-,26-/m0/s1/i/hD
• InChIKey: GPHWFHUEAVPZHK-KNQZDNLPSA-N
• XLogP: 3.70
• TPSA: 117.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.06
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate (CID 56993285) is benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate is [2H]N(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1C=C(Cl)NO1)C(=O)NCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate?

The InChIKey is GPHWFHUEAVPZHK-KNQZDNLPSA-N. The full InChI is InChI=1S/C30H31ClN4O5/c31-27-18-24(40-35-27)17-26(28(36)32-19-22-12-6-2-7-13-22)33-29(37)25(16-21-10-4-1-5-11-21)34-30(38)39-20-23-14-8-3-9-15-23/h1-15,18,24-26,35H,16-17,19-20H2,(H,32,36)(H,33,37)(H,34,38)/t24?,25-,26-/m0/s1/i/hD.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate?

benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate has a molecular weight of 564.06 g/mol, XLogP of 3.70, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate is sourced from PubChem (CID 56993285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).