(2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate

C22H27N6O5- — CID 163799961

IUPAC(2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C#N)cc1)C([O-])=C1NN=[N+]([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/h7-10,13,16-18,26,29H,3-6,11H2,1-2H3,(H,24,30)(H,25,31)/p-1/t16-,17+,18+/m1/s1
InChIKeyRLVLQHNXHDIJSA-SQNIBIBYSA-M
MW455.50 g/mol
LogP1.32
Rot. Bonds7

About (2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate

(2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate (PubChem CID 163799961) has the molecular formula C22H27N6O5- and a molecular weight of 455.50 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate.

Molecular Properties

Compound Name(2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate
PubChem CID163799961
Molecular FormulaC22H27N6O5-
Molecular Weight455.50 g/mol
Exact Mass455.20
IUPAC Name(2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C#N)cc1)C([O-])=C1NN=[N+]([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/h7-10,13,16-18,26,29H,3-6,11H2,1-2H3,(H,24,30)(H,25,31)/p-1/t16-,17+,18+/m1/s1
InChIKeyRLVLQHNXHDIJSA-SQNIBIBYSA-M
XLogP1.32
TPSA164.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate with MolForge

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Launch Full Analysis

Related Compounds

4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile
CID 110201199
4-cyano-N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]benzamide
CID 18417053
4-cyano-N-[(1R,2S)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]benzamide
CID 69760441
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
4-cyano-N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]benzamide
CID 9968282
4-(10-Oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl)benzonitrile
CID 156611954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate?
The IUPAC name of (2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate (CID 163799961) is (2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate.
What is the SMILES notation for (2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate?
The canonical SMILES for (2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate is CC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C#N)cc1)C([O-])=C1NN=[N+]([O-])O1.
What is the InChIKey of (2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate?
The InChIKey is RLVLQHNXHDIJSA-SQNIBIBYSA-M. 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/h7-10,13,16-18,26,29H,3-6,11H2,1-2H3,(H,24,30)(H,25,31)/p-1/t16-,17+,18+/m1/s1.
What are the key properties of (2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate?
(2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate has a molecular weight of 455.50 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate is sourced from PubChem (CID 163799961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).