[(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate

C32H40N6O5 — CID 67562726

About [(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate

[(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate (PubChem CID 67562726) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate
• PubChem CID: 67562726
• Molecular Formula: C32H40N6O5
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.31
• IUPAC Name: [(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2nn(-c3ccccc3)nc2C)CC1(C)C)C(=O)C(=O)NC(C)c1ccccc1
• InChI: InChI=1S/C32H40N6O5/c1-6-7-18-25(28(39)29(40)33-21(2)23-14-10-8-11-15-23)34-31(42)43-26-19-37(20-32(26,4)5)30(41)27-22(3)35-38(36-27)24-16-12-9-13-17-24/h8-17,21,25-26H,6-7,18-20H2,1-5H3,(H,33,40)(H,34,42)/t21?,25-,26+/m0/s1
• InChIKey: LCDYTFJFDBPYDX-PBTPRMJDSA-N
• XLogP: 4.16
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate?

The IUPAC name of [(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate (CID 67562726) is [(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate.

What is the SMILES notation for [(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate?

The canonical SMILES for [(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2nn(-c3ccccc3)nc2C)CC1(C)C)C(=O)C(=O)NC(C)c1ccccc1.

What is the InChIKey of [(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate?

The InChIKey is LCDYTFJFDBPYDX-PBTPRMJDSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-6-7-18-25(28(39)29(40)33-21(2)23-14-10-8-11-15-23)34-31(42)43-26-19-37(20-32(26,4)5)30(41)27-22(3)35-38(36-27)24-16-12-9-13-17-24/h8-17,21,25-26H,6-7,18-20H2,1-5H3,(H,33,40)(H,34,42)/t21?,25-,26+/m0/s1.

What are the key properties of [(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate?

[(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate has a molecular weight of 588.71 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 67562726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).