2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid

C17H28N6O5 — CID 163756261

IUPAC2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
SMILESCOC(=O)CN(CC(=O)O)C1CCCCC1N(CC(C)=O)Cc1cn(N)nn1
InChIInChI=1S/C17H28N6O5/c1-12(24)7-21(8-13-9-23(18)20-19-13)14-5-3-4-6-15(14)22(10-16(25)26)11-17(27)28-2/h9,14-15H,3-8,10-11,18H2,1-2H3,(H,25,26)
InChIKeyLUHYHOZLXSNISR-UHFFFAOYSA-N
MW396.45 g/mol
LogP-0.75
Rot. Bonds10

About 2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid

2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid (PubChem CID 163756261) has the molecular formula C17H28N6O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
PubChem CID163756261
Molecular FormulaC17H28N6O5
Molecular Weight396.45 g/mol
Exact Mass396.21
IUPAC Name2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
SMILESCOC(=O)CN(CC(=O)O)C1CCCCC1N(CC(C)=O)Cc1cn(N)nn1
InChIInChI=1S/C17H28N6O5/c1-12(24)7-21(8-13-9-23(18)20-19-13)14-5-3-4-6-15(14)22(10-16(25)26)11-17(27)28-2/h9,14-15H,3-8,10-11,18H2,1-2H3,(H,25,26)
InChIKeyLUHYHOZLXSNISR-UHFFFAOYSA-N
XLogP-0.75
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid (CID 163756261) is 2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid is COC(=O)CN(CC(=O)O)C1CCCCC1N(CC(C)=O)Cc1cn(N)nn1.
What is the InChIKey of 2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The InChIKey is LUHYHOZLXSNISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5/c1-12(24)7-21(8-13-9-23(18)20-19-13)14-5-3-4-6-15(14)22(10-16(25)26)11-17(27)28-2/h9,14-15H,3-8,10-11,18H2,1-2H3,(H,25,26).
What are the key properties of 2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid has a molecular weight of 396.45 g/mol, XLogP of -0.75, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-aminotriazol-4-yl)methyl-(2-oxopropyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid is sourced from PubChem (CID 163756261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).