[4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

C35H41N3O5 — CID 91439269

About [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

[4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (PubChem CID 91439269) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
• PubChem CID: 91439269
• Molecular Formula: C35H41N3O5
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.30
• IUPAC Name: [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
• SMILES: CCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1CC(C)(C)CN1C(=O)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C35H41N3O5/c1-5-6-21-29(31(39)32(40)36-24(2)25-15-9-7-10-16-25)38(34(42)43)30-22-35(3,4)23-37(30)33(41)28-20-14-13-19-27(28)26-17-11-8-12-18-26/h7-20,24,29-30H,5-6,21-23H2,1-4H3,(H,36,40)(H,42,43)/t24-,29+,30?/m1/s1
• InChIKey: OWNZRSIDHSNFQC-GIOYRQQSSA-N
• XLogP: 6.54
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?

The IUPAC name of [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (CID 91439269) is [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.

What is the SMILES notation for [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?

The canonical SMILES for [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is CCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1CC(C)(C)CN1C(=O)c1ccccc1-c1ccccc1.

What is the InChIKey of [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?

The InChIKey is OWNZRSIDHSNFQC-GIOYRQQSSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-5-6-21-29(31(39)32(40)36-24(2)25-15-9-7-10-16-25)38(34(42)43)30-22-35(3,4)23-37(30)33(41)28-20-14-13-19-27(28)26-17-11-8-12-18-26/h7-20,24,29-30H,5-6,21-23H2,1-4H3,(H,36,40)(H,42,43)/t24-,29+,30?/m1/s1.

What are the key properties of [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?

[4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid has a molecular weight of 583.73 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-dimethyl-1-(2-phenylbenzoyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is sourced from PubChem (CID 91439269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).