[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate

C26H28N2O7 — CID 40833885

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H28N2O7/c1-16-6-2-5-9-20(16)27-26(32)28-23(29)15-35-25(31)19-8-4-3-7-18(19)24(30)17-10-11-21-22(14-17)34-13-12-33-21/h3-4,7-8,10-11,14,16,20H,2,5-6,9,12-13,15H2,1H3,(H2,27,28,29,32)/t16-,20+/m0/s1
InChIKeyNTRWFEQXRYWTCW-OXJNMPFZSA-N
MW480.52 g/mol
LogP3.25
Rot. Bonds6

About [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (PubChem CID 40833885) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
PubChem CID40833885
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H28N2O7/c1-16-6-2-5-9-20(16)27-26(32)28-23(29)15-35-25(31)19-8-4-3-7-18(19)24(30)17-10-11-21-22(14-17)34-13-12-33-21/h3-4,7-8,10-11,14,16,20H,2,5-6,9,12-13,15H2,1H3,(H2,27,28,29,32)/t16-,20+/m0/s1
InChIKeyNTRWFEQXRYWTCW-OXJNMPFZSA-N
XLogP3.25
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626623
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580084
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55367922
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-1-carboxylate
CID 8707372
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067226
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate
CID 30196257
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838244
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35792986

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (CID 40833885) is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The InChIKey is NTRWFEQXRYWTCW-OXJNMPFZSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-16-6-2-5-9-20(16)27-26(32)28-23(29)15-35-25(31)19-8-4-3-7-18(19)24(30)17-10-11-21-22(14-17)34-13-12-33-21/h3-4,7-8,10-11,14,16,20H,2,5-6,9,12-13,15H2,1H3,(H2,27,28,29,32)/t16-,20+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate has a molecular weight of 480.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is sourced from PubChem (CID 40833885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).