5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid

C29H36N6O6S — CID 22969840

IUPAC5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid
SMILESCc1nonc1CNc1nc(C(C)C)cn(C(CC2CC2)C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2)c1=O
InChIInChI=1S/C29H36N6O6S/c1-17(2)23-14-35(29(40)27(31-23)30-13-22-18(3)33-41-34-22)24(11-19-9-10-19)28(39)32-21(12-26(37)38)25(36)16-42-15-20-7-5-4-6-8-20/h4-8,14,17,19,21,24H,9-13,15-16H2,1-3H3,(H,30,31)(H,32,39)(H,37,38)
InChIKeyYPFDPSBRRHCMAH-UHFFFAOYSA-N
MW596.71 g/mol
LogP3.47
Rot. Bonds16

About 5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid

5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid (PubChem CID 22969840) has the molecular formula C29H36N6O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid
PubChem CID22969840
Molecular FormulaC29H36N6O6S
Molecular Weight596.71 g/mol
Exact Mass596.24
IUPAC Name5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid
SMILESCc1nonc1CNc1nc(C(C)C)cn(C(CC2CC2)C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2)c1=O
InChIInChI=1S/C29H36N6O6S/c1-17(2)23-14-35(29(40)27(31-23)30-13-22-18(3)33-41-34-22)24(11-19-9-10-19)28(39)32-21(12-26(37)38)25(36)16-42-15-20-7-5-4-6-8-20/h4-8,14,17,19,21,24H,9-13,15-16H2,1-3H3,(H,30,31)(H,32,39)(H,37,38)
InChIKeyYPFDPSBRRHCMAH-UHFFFAOYSA-N
XLogP3.47
TPSA169.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid (CID 22969840) is 5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid is Cc1nonc1CNc1nc(C(C)C)cn(C(CC2CC2)C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2)c1=O.
What is the InChIKey of 5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid?
The InChIKey is YPFDPSBRRHCMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6S/c1-17(2)23-14-35(29(40)27(31-23)30-13-22-18(3)33-41-34-22)24(11-19-9-10-19)28(39)32-21(12-26(37)38)25(36)16-42-15-20-7-5-4-6-8-20/h4-8,14,17,19,21,24H,9-13,15-16H2,1-3H3,(H,30,31)(H,32,39)(H,37,38).
What are the key properties of 5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid?
5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid has a molecular weight of 596.71 g/mol, XLogP of 3.47, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-[[3-cyclopropyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]propanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 22969840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).