4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide

C22H28N6O5 — CID 163799960

IUPAC4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C#N)cc1)C(=O)C1=NN[NH+]([O-])O1
InChIInChI=1S/C22H28N6O5/c1-13(2)11-18(19(29)22-26-27-28(32)33-22)25-21(31)16-5-3-4-6-17(16)24-20(30)15-9-7-14(12-23)8-10-15/h7-10,13,16-18,27-28H,3-6,11H2,1-2H3,(H,24,30)(H,25,31)/t16-,17+,18+/m1/s1
InChIKeyNECJYMKVMDYWBD-SQNIBIBYSA-N
MW456.50 g/mol
LogP0.09
Rot. Bonds8

About 4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide

4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide (PubChem CID 163799960) has the molecular formula C22H28N6O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
PubChem CID163799960
Molecular FormulaC22H28N6O5
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C#N)cc1)C(=O)C1=NN[NH+]([O-])O1
InChIInChI=1S/C22H28N6O5/c1-13(2)11-18(19(29)22-26-27-28(32)33-22)25-21(31)16-5-3-4-6-17(16)24-20(30)15-9-7-14(12-23)8-10-15/h7-10,13,16-18,27-28H,3-6,11H2,1-2H3,(H,24,30)(H,25,31)/t16-,17+,18+/m1/s1
InChIKeyNECJYMKVMDYWBD-SQNIBIBYSA-N
XLogP0.09
TPSA160.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of 4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide (CID 163799960) is 4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for 4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C#N)cc1)C(=O)C1=NN[NH+]([O-])O1.
What is the InChIKey of 4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The InChIKey is NECJYMKVMDYWBD-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H28N6O5/c1-13(2)11-18(19(29)22-26-27-28(32)33-22)25-21(31)16-5-3-4-6-17(16)24-20(30)15-9-7-14(12-23)8-10-15/h7-10,13,16-18,27-28H,3-6,11H2,1-2H3,(H,24,30)(H,25,31)/t16-,17+,18+/m1/s1.
What are the key properties of 4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?
4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 456.50 g/mol, XLogP of 0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-oxido-2,3-dihydrooxatriazol-2-ium-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 163799960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).