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

C29H36N4O5 — CID 10164962

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

[(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10164962) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• PubChem CID: 10164962
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-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)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C29H36N4O5/c1-5-6-17-23(26(34)27(35)30-20(4)21-13-9-7-10-14-21)31-29(36)37-24(19(2)3)18-25-32-33-28(38-25)22-15-11-8-12-16-22/h7-16,19-20,23-24H,5-6,17-18H2,1-4H3,(H,30,35)(H,31,36)/t20-,23+,24+/m1/s1
• InChIKey: VVDNYBNRSBCUTQ-QDSKXPNFSA-N
• XLogP: 5.04
• TPSA: 123.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.04
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 [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The IUPAC name of [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10164962) is [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

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

The canonical SMILES for [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-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)C(=O)C(=O)N[C@H](C)c1ccccc1.

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

The InChIKey is VVDNYBNRSBCUTQ-QDSKXPNFSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-5-6-17-23(26(34)27(35)30-20(4)21-13-9-7-10-14-21)31-29(36)37-24(19(2)3)18-25-32-33-28(38-25)22-15-11-8-12-16-22/h7-16,19-20,23-24H,5-6,17-18H2,1-4H3,(H,30,35)(H,31,36)/t20-,23+,24+/m1/s1.

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

[(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10164962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).