tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate

C29H33Br2N3O4 — CID 134943486

IUPACtert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(Br)nc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C29H33Br2N3O4/c1-28(2,3)37-26(35)33(23-13-11-22(30)12-14-23)18-20-7-9-21(10-8-20)19-34(27(36)38-29(4,5)6)24-15-16-25(31)32-17-24/h7-17H,18-19H2,1-6H3
InChIKeyOHONXIDPHXOOCJ-UHFFFAOYSA-N
MW647.41 g/mol
LogP8.49
Rot. Bonds6

About tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate

tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate (PubChem CID 134943486) has the molecular formula C29H33Br2N3O4 and a molecular weight of 647.41 g/mol. Its IUPAC name is tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate
PubChem CID134943486
Molecular FormulaC29H33Br2N3O4
Molecular Weight647.41 g/mol
Exact Mass645.08
IUPAC Nametert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(Br)nc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C29H33Br2N3O4/c1-28(2,3)37-26(35)33(23-13-11-22(30)12-14-23)18-20-7-9-21(10-8-20)19-34(27(36)38-29(4,5)6)24-15-16-25(31)32-17-24/h7-17H,18-19H2,1-6H3
InChIKeyOHONXIDPHXOOCJ-UHFFFAOYSA-N
XLogP8.49
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.41
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate
CID 169095577
tert-butyl N-[(5-bromo-2-pyridinyl)methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]carbamate
CID 176225255
tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 178080179
tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-[(pyridin-2-yl)methyl]carbamate
CID 60278987
tert-butyl N-(3-bromo-4-fluorophenyl)-N-[(pyridin-4-yl)methyl]carbamate
CID 165931605
Tert-butyl 4-(6-bromopyridin-3-yl)piperazine-1-carboxylate
CID 11530243
tert-butyl 4-[4-bromo-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352590
tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352592
Benzyl-(5-bromo-3-pyridinyl)carbamic acid
CID 53429949
tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate
CID 54184682
tert-butyl N-[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate
CID 54591683
tert-butyl N-[4-[(E)-2-(2-bromo-4-pyridinyl)ethenyl]phenyl]-N-methylcarbamate
CID 54591758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate (CID 134943486) is tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(Br)nc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate?
The InChIKey is OHONXIDPHXOOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Br2N3O4/c1-28(2,3)37-26(35)33(23-13-11-22(30)12-14-23)18-20-7-9-21(10-8-20)19-34(27(36)38-29(4,5)6)24-15-16-25(31)32-17-24/h7-17H,18-19H2,1-6H3.
What are the key properties of tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate?
tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate has a molecular weight of 647.41 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate is sourced from PubChem (CID 134943486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).