tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C30H40BrClN2O4 — CID 172604228

IUPACtert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(CC(c2ccccc2)c2ccc(Cl)c(Br)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H40BrClN2O4/c1-29(2,3)37-27(35)33-22-13-15-23(16-14-22)34(28(36)38-30(4,5)6)19-24(20-10-8-7-9-11-20)21-12-17-26(32)25(31)18-21/h7-12,17-18,22-24H,13-16,19H2,1-6H3,(H,33,35)
InChIKeyCJWLXSGIQJVOKU-UHFFFAOYSA-N
MW608.02 g/mol
LogP8.31
Rot. Bonds6

About tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 172604228) has the molecular formula C30H40BrClN2O4 and a molecular weight of 608.02 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
PubChem CID172604228
Molecular FormulaC30H40BrClN2O4
Molecular Weight608.02 g/mol
Exact Mass606.19
IUPAC Nametert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(CC(c2ccccc2)c2ccc(Cl)c(Br)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H40BrClN2O4/c1-29(2,3)37-27(35)33-22-13-15-23(16-14-22)34(28(36)38-30(4,5)6)19-24(20-10-8-7-9-11-20)21-12-17-26(32)25(31)18-21/h7-12,17-18,22-24H,13-16,19H2,1-6H3,(H,33,35)
InChIKeyCJWLXSGIQJVOKU-UHFFFAOYSA-N
XLogP8.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.02
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 172604103
tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 142579610
tert-butyl N-[3-(3-bromo-4-chloroanilino)cyclobutyl]carbamate
CID 80560979
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
(3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 90687622
tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135339471
tert-butyl N-[4-[methyl-(5-phenyl-1,2,4-oxadiazol-3-yl)amino]cyclohexyl]carbamate
CID 133483879
tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
CID 138733170
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate
CID 172604168
tert-butyl N-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]cyclopentyl]carbamate
CID 107862557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 172604228) is tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(N(CC(c2ccccc2)c2ccc(Cl)c(Br)c2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is CJWLXSGIQJVOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrClN2O4/c1-29(2,3)37-27(35)33-22-13-15-23(16-14-22)34(28(36)38-30(4,5)6)19-24(20-10-8-7-9-11-20)21-12-17-26(32)25(31)18-21/h7-12,17-18,22-24H,13-16,19H2,1-6H3,(H,33,35).
What are the key properties of tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 608.02 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 172604228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).