[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate

C24H28N2O4 — CID 11907986

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)CCC[C@@H]1C
InChIInChI=1S/C24H28N2O4/c1-16-9-8-14-20(17(16)2)25-22(27)15-30-24(29)19-12-6-7-13-21(19)26-23(28)18-10-4-3-5-11-18/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,25,27)(H,26,28)/t16-,17+,20-/m0/s1
InChIKeySKDSJKBDGFKXDD-QKLQHJQFSA-N
MW408.50 g/mol
LogP4.04
Rot. Bonds6

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate (PubChem CID 11907986) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
PubChem CID11907986
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)CCC[C@@H]1C
InChIInChI=1S/C24H28N2O4/c1-16-9-8-14-20(17(16)2)25-22(27)15-30-24(29)19-12-6-7-13-21(19)26-23(28)18-10-4-3-5-11-18/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,25,27)(H,26,28)/t16-,17+,20-/m0/s1
InChIKeySKDSJKBDGFKXDD-QKLQHJQFSA-N
XLogP4.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
CID 7557879
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 11926069
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 7440371
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[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-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7783372
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 11915778
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 23988447

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate (CID 11907986) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate is C[C@H]1[C@@H](NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)CCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate?
The InChIKey is SKDSJKBDGFKXDD-QKLQHJQFSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16-9-8-14-20(17(16)2)25-22(27)15-30-24(29)19-12-6-7-13-21(19)26-23(28)18-10-4-3-5-11-18/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,25,27)(H,26,28)/t16-,17+,20-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate has a molecular weight of 408.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate is sourced from PubChem (CID 11907986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).