tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C31H39N5O5 — CID 134184086

About tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 134184086) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134184086
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccc3ncncc3c2)cc1)C(C)(C)C
• InChI: InChI=1S/C31H39N5O5/c1-30(2,3)26(35-29(40)41-31(4,5)6)28(39)36-17-23(37)14-25(36)27(38)33-15-19-7-9-20(10-8-19)21-11-12-24-22(13-21)16-32-18-34-24/h7-13,16,18,23,25-26,37H,14-15,17H2,1-6H3,(H,33,38)(H,35,40)/t23-,25+,26-/m1/s1
• InChIKey: UQSLLPRMWBLLLU-DMTNHVFBSA-N
• XLogP: 3.81
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 134184086) is tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccc3ncncc3c2)cc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UQSLLPRMWBLLLU-DMTNHVFBSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-30(2,3)26(35-29(40)41-31(4,5)6)28(39)36-17-23(37)14-25(36)27(38)33-15-19-7-9-20(10-8-19)21-11-12-24-22(13-21)16-32-18-34-24/h7-13,16,18,23,25-26,37H,14-15,17H2,1-6H3,(H,33,38)(H,35,40)/t23-,25+,26-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 561.68 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134184086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).