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

C16H22N6O5 — CID 59909435

IUPAC(2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O)C(=O)O
InChIInChI=1S/C16H22N6O5/c1-4-10(16(25)26)19-14(23)12(5-2)22-7-6-17-13(15(22)24)18-8-11-9(3)20-27-21-11/h6-7,10,12H,4-5,8H2,1-3H3,(H,17,18)(H,19,23)(H,25,26)/t10-,12-/m0/s1
InChIKeyLNJZMDOSLRZMMB-JQWIXIFHSA-N
MW378.39 g/mol
LogP0.48
Rot. Bonds9

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

(2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid (PubChem CID 59909435) has the molecular formula C16H22N6O5 and a molecular weight of 378.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid
PubChem CID59909435
Molecular FormulaC16H22N6O5
Molecular Weight378.39 g/mol
Exact Mass378.17
IUPAC Name(2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O)C(=O)O
InChIInChI=1S/C16H22N6O5/c1-4-10(16(25)26)19-14(23)12(5-2)22-7-6-17-13(15(22)24)18-8-11-9(3)20-27-21-11/h6-7,10,12H,4-5,8H2,1-3H3,(H,17,18)(H,19,23)(H,25,26)/t10-,12-/m0/s1
InChIKeyLNJZMDOSLRZMMB-JQWIXIFHSA-N
XLogP0.48
TPSA152.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid (CID 59909435) is (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid is CC[C@H](NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid?
The InChIKey is LNJZMDOSLRZMMB-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H22N6O5/c1-4-10(16(25)26)19-14(23)12(5-2)22-7-6-17-13(15(22)24)18-8-11-9(3)20-27-21-11/h6-7,10,12H,4-5,8H2,1-3H3,(H,17,18)(H,19,23)(H,25,26)/t10-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid?
(2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid has a molecular weight of 378.39 g/mol, XLogP of 0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]butanoic acid is sourced from PubChem (CID 59909435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).