[(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate

C24H26BrClFN3O5 — CID 175024646

IUPAC[(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(c1ccc(Cl)c(C(N)=O)c1)[C@H](OC(=O)NC1CC1)c1ccc(Br)cc1F
InChIInChI=1S/C24H26BrClFN3O5/c1-24(2,3)30-23(33)34-19(12-4-9-17(26)16(10-12)21(28)31)20(35-22(32)29-14-6-7-14)15-8-5-13(25)11-18(15)27/h4-5,8-11,14,19-20H,6-7H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)/t19?,20-/m1/s1
InChIKeyUSJMELQMDLFEBD-GFOWMXPYSA-N
MW570.84 g/mol
LogP5.54
Rot. Bonds7

About [(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate

[(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate (PubChem CID 175024646) has the molecular formula C24H26BrClFN3O5 and a molecular weight of 570.84 g/mol. Its IUPAC name is [(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate
PubChem CID175024646
Molecular FormulaC24H26BrClFN3O5
Molecular Weight570.84 g/mol
Exact Mass569.07
IUPAC Name[(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(c1ccc(Cl)c(C(N)=O)c1)[C@H](OC(=O)NC1CC1)c1ccc(Br)cc1F
InChIInChI=1S/C24H26BrClFN3O5/c1-24(2,3)30-23(33)34-19(12-4-9-17(26)16(10-12)21(28)31)20(35-22(32)29-14-6-7-14)15-8-5-13(25)11-18(15)27/h4-5,8-11,14,19-20H,6-7H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)/t19?,20-/m1/s1
InChIKeyUSJMELQMDLFEBD-GFOWMXPYSA-N
XLogP5.54
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.84
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
CID 138733170
[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate
CID 138733031
2-(4-bromo-2-fluorophenyl)-N-tert-butyl-2-chloroacetamide
CID 62226278
tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
CID 138732950
tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
CID 154997780
N-(4-aminocyclohexyl)-4-bromo-2-fluorobenzamide
CID 55062535
[2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate
CID 138552473
[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387808
5-bromo-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 113407761
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239335
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2120151
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387980

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate?
The IUPAC name of [(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate (CID 175024646) is [(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(c1ccc(Cl)c(C(N)=O)c1)[C@H](OC(=O)NC1CC1)c1ccc(Br)cc1F.
What is the InChIKey of [(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate?
The InChIKey is USJMELQMDLFEBD-GFOWMXPYSA-N. The full InChI is InChI=1S/C24H26BrClFN3O5/c1-24(2,3)30-23(33)34-19(12-4-9-17(26)16(10-12)21(28)31)20(35-22(32)29-14-6-7-14)15-8-5-13(25)11-18(15)27/h4-5,8-11,14,19-20H,6-7H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)/t19?,20-/m1/s1.
What are the key properties of [(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate?
[(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate has a molecular weight of 570.84 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175024646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).