[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate

C17H23BrN2O5 — CID 11918477

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CNC(=O)c1ccc(Br)o1
InChIInChI=1S/C17H23BrN2O5/c1-10-4-3-5-12(11(10)2)20-15(21)9-24-16(22)8-19-17(23)13-6-7-14(18)25-13/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,23)(H,20,21)/t10-,11-,12-/m1/s1
InChIKeyFUXPACPZTDWDSR-IJLUTSLNSA-N
MW415.28 g/mol
LogP2.26
Rot. Bonds6

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate (PubChem CID 11918477) has the molecular formula C17H23BrN2O5 and a molecular weight of 415.28 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
PubChem CID11918477
Molecular FormulaC17H23BrN2O5
Molecular Weight415.28 g/mol
Exact Mass414.08
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CNC(=O)c1ccc(Br)o1
InChIInChI=1S/C17H23BrN2O5/c1-10-4-3-5-12(11(10)2)20-15(21)9-24-16(22)8-19-17(23)13-6-7-14(18)25-13/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,23)(H,20,21)/t10-,11-,12-/m1/s1
InChIKeyFUXPACPZTDWDSR-IJLUTSLNSA-N
XLogP2.26
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 11923548
5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 98612302
[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,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 7415886
5-bromo-N-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 7976083
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 11926079
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11916526
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate
CID 8573104
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
CID 11934497
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 11907724

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate (CID 11918477) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CNC(=O)c1ccc(Br)o1.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The InChIKey is FUXPACPZTDWDSR-IJLUTSLNSA-N. The full InChI is InChI=1S/C17H23BrN2O5/c1-10-4-3-5-12(11(10)2)20-15(21)9-24-16(22)8-19-17(23)13-6-7-14(18)25-13/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,23)(H,20,21)/t10-,11-,12-/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate has a molecular weight of 415.28 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate is sourced from PubChem (CID 11918477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).