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

C32H43N3O5 — CID 46881131

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

[(3S)-4,4-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 46881131) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-4,4-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• PubChem CID: 46881131
• Molecular Formula: C32H43N3O5
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.32
• IUPAC Name: [(3S)-4,4-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)CCCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C32H43N3O5/c1-5-6-19-26(29(37)30(38)33-23(2)25-17-11-8-12-18-25)34-31(39)40-27-21-35(22-32(27,3)4)28(36)20-13-16-24-14-9-7-10-15-24/h7-12,14-15,17-18,23,26-27H,5-6,13,16,19-22H2,1-4H3,(H,33,38)(H,34,39)/t23-,26+,27-/m1/s1
• InChIKey: LKCFEUIPIOLFGA-DURWQBQJSA-N
• XLogP: 4.98
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	4.98
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 [(3S)-4,4-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The IUPAC name of [(3S)-4,4-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 46881131) is [(3S)-4,4-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

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

The canonical SMILES for [(3S)-4,4-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)CCCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.

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

The InChIKey is LKCFEUIPIOLFGA-DURWQBQJSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-5-6-19-26(29(37)30(38)33-23(2)25-17-11-8-12-18-25)34-31(39)40-27-21-35(22-32(27,3)4)28(36)20-13-16-24-14-9-7-10-15-24/h7-12,14-15,17-18,23,26-27H,5-6,13,16,19-22H2,1-4H3,(H,33,38)(H,34,39)/t23-,26+,27-/m1/s1.

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

[(3S)-4,4-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 549.71 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4,4-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 46881131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).