tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H40N4O6 — CID 129082577

About tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 129082577) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129082577
• Molecular Formula: C32H40N4O6
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc2nc(-c3ccccc3)nc(O[C@@H]3CC(C(C)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)c2c1
• InChI: InChI=1S/C32H40N4O6/c1-19(37)25-17-22(18-36(25)29(38)26(31(2,3)4)34-30(39)42-32(5,6)7)41-28-23-16-21(40-8)14-15-24(23)33-27(35-28)20-12-10-9-11-13-20/h9-16,22,25-26H,17-18H2,1-8H3,(H,34,39)/t22-,25?,26-/m1/s1
• InChIKey: XJBPKUNJOQMPKZ-ROJAKFQKSA-N
• XLogP: 5.18
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 129082577) is tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc2nc(-c3ccccc3)nc(O[C@@H]3CC(C(C)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)c2c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XJBPKUNJOQMPKZ-ROJAKFQKSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-19(37)25-17-22(18-36(25)29(38)26(31(2,3)4)34-30(39)42-32(5,6)7)41-28-23-16-21(40-8)14-15-24(23)33-27(35-28)20-12-10-9-11-13-20/h9-16,22,25-26H,17-18H2,1-8H3,(H,34,39)/t22-,25?,26-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 576.69 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129082577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).