(2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

C35H39N5O5S — CID 503065

About (2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

(2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 503065) has the molecular formula C35H39N5O5S and a molecular weight of 641.79 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
• PubChem CID: 503065
• Molecular Formula: C35H39N5O5S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.27
• IUPAC Name: (2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
• SMILES: CC(C)(C)NC(=O)c1ccc(SC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C35H39N5O5S/c1-35(2,3)40-32(43)24-13-16-25(17-14-24)46-21-30(41)28(19-22-9-5-4-6-10-22)38-34(45)29(20-31(36)42)39-33(44)27-18-15-23-11-7-8-12-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30-/m0/s1
• InChIKey: GWXYUHUGXUAIBV-DTXPUJKBSA-N
• XLogP: 3.62
• TPSA: 163.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (CID 503065) is (2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.

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

The canonical SMILES for (2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is CC(C)(C)NC(=O)c1ccc(SC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)cc1.

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

The InChIKey is GWXYUHUGXUAIBV-DTXPUJKBSA-N. The full InChI is InChI=1S/C35H39N5O5S/c1-35(2,3)40-32(43)24-13-16-25(17-14-24)46-21-30(41)28(19-22-9-5-4-6-10-22)38-34(45)29(20-31(36)42)39-33(44)27-18-15-23-11-7-8-12-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30-/m0/s1.

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

(2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 641.79 g/mol, XLogP of 3.62, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 503065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).