[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

C22H26N2O5 — CID 7440371

IUPAC[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1
InChIInChI=1S/C22H26N2O5/c1-14-7-5-10-17(15(14)2)23-20(25)13-29-22(27)16-8-3-4-9-18(16)24-21(26)19-11-6-12-28-19/h3-4,6,8-9,11-12,14-15,17H,5,7,10,13H2,1-2H3,(H,23,25)(H,24,26)/t14-,15+,17-/m1/s1
InChIKeyGGXAALFNHOXMQN-HLLBOEOZSA-N
MW398.46 g/mol
LogP3.63
Rot. Bonds6

About [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (PubChem CID 7440371) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
PubChem CID7440371
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1
InChIInChI=1S/C22H26N2O5/c1-14-7-5-10-17(15(14)2)23-20(25)13-29-22(27)16-8-3-4-9-18(16)24-21(26)19-11-6-12-28-19/h3-4,6,8-9,11-12,14-15,17H,5,7,10,13H2,1-2H3,(H,23,25)(H,24,26)/t14-,15+,17-/m1/s1
InChIKeyGGXAALFNHOXMQN-HLLBOEOZSA-N
XLogP3.63
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate with MolForge

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Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
CID 11907986
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 11926069
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
methyl 2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 2601270
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
CID 7557879
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide
CID 40617423
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
(2-anilino-2-oxoethyl) 2-(furan-2-carbonylamino)benzoate
CID 2392128
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 2652525
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 55385419

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (CID 7440371) is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1.
What is the InChIKey of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The InChIKey is GGXAALFNHOXMQN-HLLBOEOZSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14-7-5-10-17(15(14)2)23-20(25)13-29-22(27)16-8-3-4-9-18(16)24-21(26)19-11-6-12-28-19/h3-4,6,8-9,11-12,14-15,17H,5,7,10,13H2,1-2H3,(H,23,25)(H,24,26)/t14-,15+,17-/m1/s1.
What are the key properties of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate has a molecular weight of 398.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 7440371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).