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

C29H37N3O5 — CID 10029243

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

(1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl) N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10029243) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is (1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl) N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: (1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl) N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• PubChem CID: 10029243
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: (1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl) N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)OC1C(=O)N(Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C29H37N3O5/c1-5-6-17-23(24(33)26(34)30-20(2)22-15-11-8-12-16-22)31-28(36)37-25-27(35)32(19-29(25,3)4)18-21-13-9-7-10-14-21/h7-16,20,23,25H,5-6,17-19H2,1-4H3,(H,30,34)(H,31,36)/t20-,23+,25?/m1/s1
• InChIKey: GWFUIJNCNCDRME-HHDGPCQCSA-N
• XLogP: 4.16
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl) N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10029243) is (1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl) N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

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

The canonical SMILES for (1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl) N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OC1C(=O)N(Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.

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

The InChIKey is GWFUIJNCNCDRME-HHDGPCQCSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-5-6-17-23(24(33)26(34)30-20(2)22-15-11-8-12-16-22)31-28(36)37-25-27(35)32(19-29(25,3)4)18-21-13-9-7-10-14-21/h7-16,20,23,25H,5-6,17-19H2,1-4H3,(H,30,34)(H,31,36)/t20-,23+,25?/m1/s1.

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

(1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl) N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 507.63 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl) N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10029243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).