cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate

C24H31BrN2O5 — CID 130396851

IUPACcis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate
SMILESCC(C)N(CC(=O)NC1CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H31BrN2O5/c1-15(2)27(13-22(29)26-18-11-12-18)23(30)19-5-3-4-6-20(19)24(31)32-14-21(28)16-7-9-17(25)10-8-16/h7-10,15,18-20H,3-6,11-14H2,1-2H3,(H,26,29)/t19-,20+/m0/s1
InChIKeyNQKNEZLSUUTTSD-VQTJNVASSA-N
MW507.43 g/mol
LogP3.50
Rot. Bonds9

About cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate

cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate (PubChem CID 130396851) has the molecular formula C24H31BrN2O5 and a molecular weight of 507.43 g/mol. Its IUPAC name is cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate
PubChem CID130396851
Molecular FormulaC24H31BrN2O5
Molecular Weight507.43 g/mol
Exact Mass506.14
IUPAC Namecis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate
SMILESCC(C)N(CC(=O)NC1CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H31BrN2O5/c1-15(2)27(13-22(29)26-18-11-12-18)23(30)19-5-3-4-6-20(19)24(31)32-14-21(28)16-7-9-17(25)10-8-16/h7-10,15,18-20H,3-6,11-14H2,1-2H3,(H,26,29)/t19-,20+/m0/s1
InChIKeyNQKNEZLSUUTTSD-VQTJNVASSA-N
XLogP3.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

2-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]-N-cyclopropylacetamide
CID 60681642
[2-(4-bromophenyl)-2-oxoethyl] (1S)-4,4-difluoro-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclopentane-1-carboxylate
CID 130397058
[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 126576809
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158186859
(2S)-N-(4-bromophenyl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 9053206
[2-(cyclooctylamino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 35643140
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-cyclopentylacetamide
CID 81359637
1-(4-bromophenyl)-2-[cyclopropyl(methyl)amino]ethanone
CID 43795016
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842569
1-(4-bromophenyl)-2-(cyclopentylmethoxy)ethanone
CID 66321803
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 90396714
(E)-3-(4-bromophenyl)-N-cyclopropyl-4-methylpent-2-enamide
CID 110406396

Frequently Asked Questions

What is the IUPAC name of cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate (CID 130396851) is cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate is CC(C)N(CC(=O)NC1CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate?
The InChIKey is NQKNEZLSUUTTSD-VQTJNVASSA-N. The full InChI is InChI=1S/C24H31BrN2O5/c1-15(2)27(13-22(29)26-18-11-12-18)23(30)19-5-3-4-6-20(19)24(31)32-14-21(28)16-7-9-17(25)10-8-16/h7-10,15,18-20H,3-6,11-14H2,1-2H3,(H,26,29)/t19-,20+/m0/s1.
What are the key properties of cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate?
cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate has a molecular weight of 507.43 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-(4-bromophenyl)-2-oxoethyl] (1R,2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130396851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).