[(2R)-3,3-dimethyl-1-(4-phenylimidazol-1-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C31H40N4O4 — CID 10143302

About [(2R)-3,3-dimethyl-1-(4-phenylimidazol-1-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[(2R)-3,3-dimethyl-1-(4-phenylimidazol-1-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10143302) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is [(2R)-3,3-dimethyl-1-(4-phenylimidazol-1-yl)butan-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-(4-phenylimidazol-1-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• PubChem CID: 10143302
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: [(2R)-3,3-dimethyl-1-(4-phenylimidazol-1-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](Cn1cnc(-c2ccccc2)c1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C31H40N4O4/c1-6-7-18-25(28(36)29(37)33-22(2)23-14-10-8-11-15-23)34-30(38)39-27(31(3,4)5)20-35-19-26(32-21-35)24-16-12-9-13-17-24/h8-17,19,21-22,25,27H,6-7,18,20H2,1-5H3,(H,33,37)(H,34,38)/t22-,25+,27+/m1/s1
• InChIKey: VAGCJXWTJDKIFA-PWMMPXSUSA-N
• XLogP: 5.70
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-phenylimidazol-1-yl)butan-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-(4-phenylimidazol-1-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10143302) is [(2R)-3,3-dimethyl-1-(4-phenylimidazol-1-yl)butan-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-(4-phenylimidazol-1-yl)butan-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-(4-phenylimidazol-1-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](Cn1cnc(-c2ccccc2)c1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.

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

The InChIKey is VAGCJXWTJDKIFA-PWMMPXSUSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-6-7-18-25(28(36)29(37)33-22(2)23-14-10-8-11-15-23)34-30(38)39-27(31(3,4)5)20-35-19-26(32-21-35)24-16-12-9-13-17-24/h8-17,19,21-22,25,27H,6-7,18,20H2,1-5H3,(H,33,37)(H,34,38)/t22-,25+,27+/m1/s1.

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

[(2R)-3,3-dimethyl-1-(4-phenylimidazol-1-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 532.69 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3,3-dimethyl-1-(4-phenylimidazol-1-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10143302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).