tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate

C27H28Br2N2O4 — CID 166345662

IUPACtert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate
SMILESCOc1ccc(Br)cc1C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C27H28Br2N2O4/c1-16-14-20(11-12-21(16)17-6-8-18(28)9-7-17)30-25(32)24(31-26(33)35-27(2,3)4)22-15-19(29)10-13-23(22)34-5/h6-15,24H,1-5H3,(H,30,32)(H,31,33)
InChIKeyBMGSPOVFPMIFQV-UHFFFAOYSA-N
MW604.34 g/mol
LogP7.40
Rot. Bonds6

About tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate

tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate (PubChem CID 166345662) has the molecular formula C27H28Br2N2O4 and a molecular weight of 604.34 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate
PubChem CID166345662
Molecular FormulaC27H28Br2N2O4
Molecular Weight604.34 g/mol
Exact Mass602.04
IUPAC Nametert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate
SMILESCOc1ccc(Br)cc1C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C27H28Br2N2O4/c1-16-14-20(11-12-21(16)17-6-8-18(28)9-7-17)30-25(32)24(31-26(33)35-27(2,3)4)22-15-19(29)10-13-23(22)34-5/h6-15,24H,1-5H3,(H,30,32)(H,31,33)
InChIKeyBMGSPOVFPMIFQV-UHFFFAOYSA-N
XLogP7.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.34
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 156565273
tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 165404735
tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate
CID 134948264
tert-butyl N-[(2R)-1-[4-(2-amino-4-pyridinyl)-3-methylanilino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 178001640
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate
CID 126481315
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
CID 66631756
tert-butyl N-[(1R)-1-(3-methyl-4-pyridin-4-ylphenyl)ethyl]carbamate
CID 143478940
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
(2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7009097
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate (CID 166345662) is tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate is COc1ccc(Br)cc1C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate?
The InChIKey is BMGSPOVFPMIFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Br2N2O4/c1-16-14-20(11-12-21(16)17-6-8-18(28)9-7-17)30-25(32)24(31-26(33)35-27(2,3)4)22-15-19(29)10-13-23(22)34-5/h6-15,24H,1-5H3,(H,30,32)(H,31,33).
What are the key properties of tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate?
tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate has a molecular weight of 604.34 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-2-methoxyphenyl)-2-[4-(4-bromophenyl)-3-methylanilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 166345662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).