(2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide

C32H39N7O6 — CID 21146530

About (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide

(2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide (PubChem CID 21146530) has the molecular formula C32H39N7O6 and a molecular weight of 617.71 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide
• PubChem CID: 21146530
• Molecular Formula: C32H39N7O6
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.30
• IUPAC Name: (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)NC(=O)c1cnc2ccccc2n1
• InChI: InChI=1S/C32H39N7O6/c1-32(2,3)38-30(44)25-14-9-15-39(25)31(45)27(41)23(16-19-10-5-4-6-11-19)36-28(42)20(33)17-26(40)37-29(43)24-18-34-21-12-7-8-13-22(21)35-24/h4-8,10-13,18,20,23,25,27,41H,9,14-17,33H2,1-3H3,(H,36,42)(H,38,44)(H,37,40,43)/t20-,23?,25-,27?/m0/s1
• InChIKey: BGKBUCKGHQBXDU-LBHWLMRISA-N
• XLogP: 0.60
• TPSA: 196.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide?

The IUPAC name of (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide (CID 21146530) is (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide.

What is the SMILES notation for (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide?

The canonical SMILES for (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide is CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)NC(=O)c1cnc2ccccc2n1.

What is the InChIKey of (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide?

The InChIKey is BGKBUCKGHQBXDU-LBHWLMRISA-N. The full InChI is InChI=1S/C32H39N7O6/c1-32(2,3)38-30(44)25-14-9-15-39(25)31(45)27(41)23(16-19-10-5-4-6-11-19)36-28(42)20(33)17-26(40)37-29(43)24-18-34-21-12-7-8-13-22(21)35-24/h4-8,10-13,18,20,23,25,27,41H,9,14-17,33H2,1-3H3,(H,36,42)(H,38,44)(H,37,40,43)/t20-,23?,25-,27?/m0/s1.

What are the key properties of (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide?

(2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide has a molecular weight of 617.71 g/mol, XLogP of 0.60, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide is sourced from PubChem (CID 21146530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).