2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid

C34H30Br2N2O8 — CID 134305061

IUPAC2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid
SMILESCc1c(COc2ccc(CNC(=O)C(=O)O)cc2Br)cccc1-c1cccc(COc2ccc(CNC(=O)C(=O)O)cc2Br)c1C
InChIInChI=1S/C34H30Br2N2O8/c1-19-23(17-45-29-11-9-21(13-27(29)35)15-37-31(39)33(41)42)5-3-7-25(19)26-8-4-6-24(20(26)2)18-46-30-12-10-22(14-28(30)36)16-38-32(40)34(43)44/h3-14H,15-18H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyLQOXWAFSWVQSRO-UHFFFAOYSA-N
MW754.43 g/mol
LogP6.06
Rot. Bonds11

About 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid

2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid (PubChem CID 134305061) has the molecular formula C34H30Br2N2O8 and a molecular weight of 754.43 g/mol. Its IUPAC name is 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid
PubChem CID134305061
Molecular FormulaC34H30Br2N2O8
Molecular Weight754.43 g/mol
Exact Mass752.04
IUPAC Name2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid
SMILESCc1c(COc2ccc(CNC(=O)C(=O)O)cc2Br)cccc1-c1cccc(COc2ccc(CNC(=O)C(=O)O)cc2Br)c1C
InChIInChI=1S/C34H30Br2N2O8/c1-19-23(17-45-29-11-9-21(13-27(29)35)15-37-31(39)33(41)42)5-3-7-25(19)26-8-4-6-24(20(26)2)18-46-30-12-10-22(14-28(30)36)16-38-32(40)34(43)44/h3-14H,15-18H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyLQOXWAFSWVQSRO-UHFFFAOYSA-N
XLogP6.06
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.43
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid with MolForge

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Related Compounds

1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 134313085
2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol
CID 134305016
4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one
CID 121460110
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126116219
1-[3-bromo-4-[(2-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045660
3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid
CID 175023263
(E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 171616665
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046
methyl 2-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 82976395
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-2-naphthalen-1-ylacetohydrazide
CID 4629735
methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 104825390
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid (CID 134305061) is 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid is Cc1c(COc2ccc(CNC(=O)C(=O)O)cc2Br)cccc1-c1cccc(COc2ccc(CNC(=O)C(=O)O)cc2Br)c1C.
What is the InChIKey of 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid?
The InChIKey is LQOXWAFSWVQSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Br2N2O8/c1-19-23(17-45-29-11-9-21(13-27(29)35)15-37-31(39)33(41)42)5-3-7-25(19)26-8-4-6-24(20(26)2)18-46-30-12-10-22(14-28(30)36)16-38-32(40)34(43)44/h3-14H,15-18H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44).
What are the key properties of 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid?
2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid has a molecular weight of 754.43 g/mol, XLogP of 6.06, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid is sourced from PubChem (CID 134305061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).