[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate

C24H30N2O5 — CID 11939063

IUPAC[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC(C)[C@@H]2C)cc1NC(=O)c1ccco1
InChIInChI=1S/C24H30N2O5/c1-14-7-5-8-19(16(14)3)25-22(27)17(4)31-24(29)18-11-10-15(2)20(13-18)26-23(28)21-9-6-12-30-21/h6,9-14,16-17,19H,5,7-8H2,1-4H3,(H,25,27)(H,26,28)/t14?,16-,17+,19+/m0/s1
InChIKeyBENCVWWKKTUDRG-TVFOMDLUSA-N
MW426.51 g/mol
LogP4.33
Rot. Bonds6

About [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate

[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 11939063) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID11939063
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC(C)[C@@H]2C)cc1NC(=O)c1ccco1
InChIInChI=1S/C24H30N2O5/c1-14-7-5-8-19(16(14)3)25-22(27)17(4)31-24(29)18-11-10-15(2)20(13-18)26-23(28)21-9-6-12-30-21/h6,9-14,16-17,19H,5,7-8H2,1-4H3,(H,25,27)(H,26,28)/t14?,16-,17+,19+/m0/s1
InChIKeyBENCVWWKKTUDRG-TVFOMDLUSA-N
XLogP4.33
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448655
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 11920833
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605458
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide
CID 40617423
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605555
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate
CID 11928588
N-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]furan-2-carboxamide
CID 11916086
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 11917656
(2-oxo-2-propan-2-yloxyethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 24557608

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 11939063) is [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC(C)[C@@H]2C)cc1NC(=O)c1ccco1.
What is the InChIKey of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is BENCVWWKKTUDRG-TVFOMDLUSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-14-7-5-8-19(16(14)3)25-22(27)17(4)31-24(29)18-11-10-15(2)20(13-18)26-23(28)21-9-6-12-30-21/h6,9-14,16-17,19H,5,7-8H2,1-4H3,(H,25,27)(H,26,28)/t14?,16-,17+,19+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 426.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 11939063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).