[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate

C25H29NO4 — CID 11915044

IUPAC[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C25H29NO4/c1-16-10-9-15-22(17(16)2)26-24(28)18(3)30-25(29)21-14-8-7-13-20(21)23(27)19-11-5-4-6-12-19/h4-8,11-14,16-18,22H,9-10,15H2,1-3H3,(H,26,28)/t16-,17-,18-,22+/m1/s1
InChIKeyNEWMIZCUOCPNOV-IDVKNYFZSA-N
MW407.51 g/mol
LogP4.40
Rot. Bonds6

About [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate (PubChem CID 11915044) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
PubChem CID11915044
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C25H29NO4/c1-16-10-9-15-22(17(16)2)26-24(28)18(3)30-25(29)21-14-8-7-13-20(21)23(27)19-11-5-4-6-12-19/h4-8,11-14,16-18,22H,9-10,15H2,1-3H3,(H,26,28)/t16-,17-,18-,22+/m1/s1
InChIKeyNEWMIZCUOCPNOV-IDVKNYFZSA-N
XLogP4.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 11923260
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 11924532
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 11941098
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 11929397
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 11911022
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 11915773
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 11908579
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate
CID 11928588

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate?
The IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate (CID 11915044) is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate?
The InChIKey is NEWMIZCUOCPNOV-IDVKNYFZSA-N. The full InChI is InChI=1S/C25H29NO4/c1-16-10-9-15-22(17(16)2)26-24(28)18(3)30-25(29)21-14-8-7-13-20(21)23(27)19-11-5-4-6-12-19/h4-8,11-14,16-18,22H,9-10,15H2,1-3H3,(H,26,28)/t16-,17-,18-,22+/m1/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate?
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate has a molecular weight of 407.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate is sourced from PubChem (CID 11915044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).