[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

C19H25N5O4 — CID 7806199

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)NC(=O)N[C@H]3CCCC[C@H]3C)ccc21
InChIInChI=1S/C19H25N5O4/c1-3-24-16-9-8-13(10-15(16)22-23-24)18(26)28-11-17(25)21-19(27)20-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H2,20,21,25,27)/t12-,14+/m1/s1
InChIKeyXQPGVFBJFOXJTK-OCCSQVGLSA-N
MW387.44 g/mol
LogP2.01
Rot. Bonds5

About [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7806199) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7806199
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)NC(=O)N[C@H]3CCCC[C@H]3C)ccc21
InChIInChI=1S/C19H25N5O4/c1-3-24-16-9-8-13(10-15(16)22-23-24)18(26)28-11-17(25)21-19(27)20-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H2,20,21,25,27)/t12-,14+/m1/s1
InChIKeyXQPGVFBJFOXJTK-OCCSQVGLSA-N
XLogP2.01
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806200
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805898
1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide
CID 26800374
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 55309165
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386968
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805894
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806153
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508062
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805976
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821145
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532312

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (CID 7806199) is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)NC(=O)N[C@H]3CCCC[C@H]3C)ccc21.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is XQPGVFBJFOXJTK-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-3-24-16-9-8-13(10-15(16)22-23-24)18(26)28-11-17(25)21-19(27)20-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H2,20,21,25,27)/t12-,14+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7806199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).