5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid

C27H32N6O6S — CID 22969837

About 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid

5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid (PubChem CID 22969837) has the molecular formula C27H32N6O6S and a molecular weight of 568.66 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid
• PubChem CID: 22969837
• Molecular Formula: C27H32N6O6S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.21
• IUPAC Name: 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid
• SMILES: Cc1nonc1CNc1nccn(C(C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2)C2CCCC2)c1=O
• InChI: InChI=1S/C27H32N6O6S/c1-17-21(32-39-31-17)14-29-25-27(38)33(12-11-28-25)24(19-9-5-6-10-19)26(37)30-20(13-23(35)36)22(34)16-40-15-18-7-3-2-4-8-18/h2-4,7-8,11-12,19-20,24H,5-6,9-10,13-16H2,1H3,(H,28,29)(H,30,37)(H,35,36)
• InChIKey: KWVYVWYRFRVQFB-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 169.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid?

The IUPAC name of 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid (CID 22969837) is 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid is Cc1nonc1CNc1nccn(C(C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2)C2CCCC2)c1=O.

What is the InChIKey of 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid?

The InChIKey is KWVYVWYRFRVQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O6S/c1-17-21(32-39-31-17)14-29-25-27(38)33(12-11-28-25)24(19-9-5-6-10-19)26(37)30-20(13-23(35)36)22(34)16-40-15-18-7-3-2-4-8-18/h2-4,7-8,11-12,19-20,24H,5-6,9-10,13-16H2,1H3,(H,28,29)(H,30,37)(H,35,36).

What are the key properties of 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid?

5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid has a molecular weight of 568.66 g/mol, XLogP of 2.74, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 22969837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).