[(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C31H40N4O5 — CID 10302710

About [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10302710) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• PubChem CID: 10302710
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C31H40N4O5/c1-6-8-19-24(27(36)28(37)32-21(3)22-15-11-9-12-16-22)33-30(38)39-25(31(4,5)7-2)20-26-34-35-29(40-26)23-17-13-10-14-18-23/h9-18,21,24-25H,6-8,19-20H2,1-5H3,(H,32,37)(H,33,38)/t21-,24+,25-/m1/s1
• InChIKey: KRBLLEUQYHGADE-IEZKXTBUSA-N
• XLogP: 5.82
• TPSA: 123.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The IUPAC name of [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10302710) is [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

What is the SMILES notation for [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The canonical SMILES for [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1.

What is the InChIKey of [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The InChIKey is KRBLLEUQYHGADE-IEZKXTBUSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-6-8-19-24(27(36)28(37)32-21(3)22-15-11-9-12-16-22)33-30(38)39-25(31(4,5)7-2)20-26-34-35-29(40-26)23-17-13-10-14-18-23/h9-18,21,24-25H,6-8,19-20H2,1-5H3,(H,32,37)(H,33,38)/t21-,24+,25-/m1/s1.

What are the key properties of [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

[(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 548.68 g/mol, XLogP of 5.82, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10302710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).