(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide

C31H39N5O6S — CID 20836078

About (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide

(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide (PubChem CID 20836078) has the molecular formula C31H39N5O6S and a molecular weight of 609.75 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide
• PubChem CID: 20836078
• Molecular Formula: C31H39N5O6S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.26
• IUPAC Name: (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide
• SMILES: CC(C)(C)NC(=O)c1ccccc1SC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)C1C=CC=CN1O
• InChI: InChI=1S/C31H39N5O6S/c1-31(2,3)35-28(39)21-13-7-8-15-26(21)43-19-25(37)22(17-20-11-5-4-6-12-20)33-29(40)23(18-27(32)38)34-30(41)24-14-9-10-16-36(24)42/h4-16,22-25,37,42H,17-19H2,1-3H3,(H2,32,38)(H,33,40)(H,34,41)(H,35,39)/t22-,23-,24?,25-/m0/s1
• InChIKey: JPORTCDHENVNNU-DRNWNIILSA-N
• XLogP: 1.90
• TPSA: 174.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide?

The IUPAC name of (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide (CID 20836078) is (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide is CC(C)(C)NC(=O)c1ccccc1SC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)C1C=CC=CN1O.

What is the InChIKey of (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide?

The InChIKey is JPORTCDHENVNNU-DRNWNIILSA-N. The full InChI is InChI=1S/C31H39N5O6S/c1-31(2,3)35-28(39)21-13-7-8-15-26(21)43-19-25(37)22(17-20-11-5-4-6-12-20)33-29(40)23(18-27(32)38)34-30(41)24-14-9-10-16-36(24)42/h4-16,22-25,37,42H,17-19H2,1-3H3,(H2,32,38)(H,33,40)(H,34,41)(H,35,39)/t22-,23-,24?,25-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide?

(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide has a molecular weight of 609.75 g/mol, XLogP of 1.90, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxy-2H-pyridine-2-carbonyl)amino]butanediamide is sourced from PubChem (CID 20836078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).