(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

C29H36N6O8 — CID 59909411

IUPAC(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
SMILESCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(C)cccc1C)n1cc(C(C)C)nc(NCc2nonc2C)c1=O
InChIInChI=1S/C29H36N6O8/c1-7-22(35-13-21(15(2)3)31-26(28(35)40)30-12-20-18(6)33-43-34-20)27(39)32-19(11-24(37)38)23(36)14-42-29(41)25-16(4)9-8-10-17(25)5/h8-10,13,15,19,22H,7,11-12,14H2,1-6H3,(H,30,31)(H,32,39)(H,37,38)/t19-,22?/m0/s1
InChIKeyCKJVGFSGYKCOFI-YDNXMHBPSA-N
MW596.64 g/mol
LogP2.62
Rot. Bonds14

About (3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (PubChem CID 59909411) has the molecular formula C29H36N6O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is (3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
PubChem CID59909411
Molecular FormulaC29H36N6O8
Molecular Weight596.64 g/mol
Exact Mass596.26
IUPAC Name(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
SMILESCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(C)cccc1C)n1cc(C(C)C)nc(NCc2nonc2C)c1=O
InChIInChI=1S/C29H36N6O8/c1-7-22(35-13-21(15(2)3)31-26(28(35)40)30-12-20-18(6)33-43-34-20)27(39)32-19(11-24(37)38)23(36)14-42-29(41)25-16(4)9-8-10-17(25)5/h8-10,13,15,19,22H,7,11-12,14H2,1-6H3,(H,30,31)(H,32,39)(H,37,38)/t19-,22?/m0/s1
InChIKeyCKJVGFSGYKCOFI-YDNXMHBPSA-N
XLogP2.62
TPSA195.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The IUPAC name of (3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (CID 59909411) is (3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(C)cccc1C)n1cc(C(C)C)nc(NCc2nonc2C)c1=O.
What is the InChIKey of (3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The InChIKey is CKJVGFSGYKCOFI-YDNXMHBPSA-N. The full InChI is InChI=1S/C29H36N6O8/c1-7-22(35-13-21(15(2)3)31-26(28(35)40)30-12-20-18(6)33-43-34-20)27(39)32-19(11-24(37)38)23(36)14-42-29(41)25-16(4)9-8-10-17(25)5/h8-10,13,15,19,22H,7,11-12,14H2,1-6H3,(H,30,31)(H,32,39)(H,37,38)/t19-,22?/m0/s1.
What are the key properties of (3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid has a molecular weight of 596.64 g/mol, XLogP of 2.62, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2,6-dimethylbenzoyl)oxy-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 59909411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).