[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C20H25N3O6 — CID 7737421

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)COc2ccccc21)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H25N3O6/c24-17(22-20(27)21-14-6-2-1-3-7-14)12-29-19(26)10-11-23-15-8-4-5-9-16(15)28-13-18(23)25/h4-5,8-9,14H,1-3,6-7,10-13H2,(H2,21,22,24,27)
InChIKeyZWHJILXWSJVHPY-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.50
Rot. Bonds6

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 7737421) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID7737421
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)COc2ccccc21)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H25N3O6/c24-17(22-20(27)21-14-6-2-1-3-7-14)12-29-19(26)10-11-23-15-8-4-5-9-16(15)28-13-18(23)25/h4-5,8-9,14H,1-3,6-7,10-13H2,(H2,21,22,24,27)
InChIKeyZWHJILXWSJVHPY-UHFFFAOYSA-N
XLogP1.50
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383337
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630344
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11914464
N-cyclohexyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxamide
CID 55575029
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635206
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645330
3-(3-oxo-1,4-benzoxazin-4-yl)-N-piperidin-4-ylpropanamide
CID 119389632

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 7737421) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is O=C(COC(=O)CCN1C(=O)COc2ccccc21)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is ZWHJILXWSJVHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c24-17(22-20(27)21-14-6-2-1-3-7-14)12-29-19(26)10-11-23-15-8-4-5-9-16(15)28-13-18(23)25/h4-5,8-9,14H,1-3,6-7,10-13H2,(H2,21,22,24,27).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 403.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 7737421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).