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

C22H30N2O4 — CID 11932534

IUPAC[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C22H30N2O4/c1-14-7-4-10-19(15(14)2)23-21(26)16(3)28-22(27)17-8-5-9-18(13-17)24-12-6-11-20(24)25/h5,8-9,13-16,19H,4,6-7,10-12H2,1-3H3,(H,23,26)/t14-,15+,16+,19+/m0/s1
InChIKeyIRYYUENRLIOJAS-WFXMFSGNSA-N
MW386.49 g/mol
LogP3.30
Rot. Bonds5

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

[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 11932534) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID11932534
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C22H30N2O4/c1-14-7-4-10-19(15(14)2)23-21(26)16(3)28-22(27)17-8-5-9-18(13-17)24-12-6-11-20(24)25/h5,8-9,13-16,19H,4,6-7,10-12H2,1-3H3,(H,23,26)/t14-,15+,16+,19+/m0/s1
InChIKeyIRYYUENRLIOJAS-WFXMFSGNSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727986
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46627474
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate
CID 11928588
N-(2-methylcyclohexyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 4063191
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55403762
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727915
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46670091
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 11941098
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727944
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 11929173
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609947

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 11932534) is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is IRYYUENRLIOJAS-WFXMFSGNSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14-7-4-10-19(15(14)2)23-21(26)16(3)28-22(27)17-8-5-9-18(13-17)24-12-6-11-20(24)25/h5,8-9,13-16,19H,4,6-7,10-12H2,1-3H3,(H,23,26)/t14-,15+,16+,19+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 386.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 11932534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).