methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate

C17H24N6O5 — CID 59909394

IUPACmethyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate
SMILESCC[C@H](NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O)C(=O)OC
InChIInChI=1S/C17H24N6O5/c1-5-11(17(26)27-4)20-15(24)13(6-2)23-8-7-18-14(16(23)25)19-9-12-10(3)21-28-22-12/h7-8,11,13H,5-6,9H2,1-4H3,(H,18,19)(H,20,24)/t11-,13-/m0/s1
InChIKeyOVIPWQJZNANGIA-AAEUAGOBSA-N
MW392.42 g/mol
LogP0.57
Rot. Bonds9

About methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate

methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate (PubChem CID 59909394) has the molecular formula C17H24N6O5 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate
PubChem CID59909394
Molecular FormulaC17H24N6O5
Molecular Weight392.42 g/mol
Exact Mass392.18
IUPAC Namemethyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate
SMILESCC[C@H](NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O)C(=O)OC
InChIInChI=1S/C17H24N6O5/c1-5-11(17(26)27-4)20-15(24)13(6-2)23-8-7-18-14(16(23)25)19-9-12-10(3)21-28-22-12/h7-8,11,13H,5-6,9H2,1-4H3,(H,18,19)(H,20,24)/t11-,13-/m0/s1
InChIKeyOVIPWQJZNANGIA-AAEUAGOBSA-N
XLogP0.57
TPSA141.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate (CID 59909394) is methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate is CC[C@H](NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate?
The InChIKey is OVIPWQJZNANGIA-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H24N6O5/c1-5-11(17(26)27-4)20-15(24)13(6-2)23-8-7-18-14(16(23)25)19-9-12-10(3)21-28-22-12/h7-8,11,13H,5-6,9H2,1-4H3,(H,18,19)(H,20,24)/t11-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate?
methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate has a molecular weight of 392.42 g/mol, XLogP of 0.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoate is sourced from PubChem (CID 59909394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).