2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid

C33H32N2O10 — CID 59936076

IUPAC2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
SMILESCOOCc1ccc(C(=O)O)c(C(=O)Nc2ccc(Cc3ccc(NOCc4cc(C(=O)OC)ccc4COO)cc3)cc2)c1
InChIInChI=1S/C33H32N2O10/c1-41-33(39)24-8-9-25(20-44-40)26(17-24)19-43-35-28-12-5-22(6-13-28)15-21-3-10-27(11-4-21)34-31(36)30-16-23(18-45-42-2)7-14-29(30)32(37)38/h3-14,16-17,35,40H,15,18-20H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyTYBHSOZAVIBYSB-UHFFFAOYSA-N
MW616.62 g/mol
LogP5.63
Rot. Bonds15

About 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid

2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid (PubChem CID 59936076) has the molecular formula C33H32N2O10 and a molecular weight of 616.62 g/mol. Its IUPAC name is 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
PubChem CID59936076
Molecular FormulaC33H32N2O10
Molecular Weight616.62 g/mol
Exact Mass616.21
IUPAC Name2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
SMILESCOOCc1ccc(C(=O)O)c(C(=O)Nc2ccc(Cc3ccc(NOCc4cc(C(=O)OC)ccc4COO)cc3)cc2)c1
InChIInChI=1S/C33H32N2O10/c1-41-33(39)24-8-9-25(20-44-40)26(17-24)19-43-35-28-12-5-22(6-13-28)15-21-3-10-27(11-4-21)34-31(36)30-16-23(18-45-42-2)7-14-29(30)32(37)38/h3-14,16-17,35,40H,15,18-20H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyTYBHSOZAVIBYSB-UHFFFAOYSA-N
XLogP5.63
TPSA161.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59935807
4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid
CID 59936131
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid
CID 20733388
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884
2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59936014
2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid
CID 59936194
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
formaldehyde;2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 159699815
2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid
CID 59935966
2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid
CID 20733450
4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59935685

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid?
The IUPAC name of 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid (CID 59936076) is 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid.
What is the SMILES notation for 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid?
The canonical SMILES for 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid is COOCc1ccc(C(=O)O)c(C(=O)Nc2ccc(Cc3ccc(NOCc4cc(C(=O)OC)ccc4COO)cc3)cc2)c1.
What is the InChIKey of 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid?
The InChIKey is TYBHSOZAVIBYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O10/c1-41-33(39)24-8-9-25(20-44-40)26(17-24)19-43-35-28-12-5-22(6-13-28)15-21-3-10-27(11-4-21)34-31(36)30-16-23(18-45-42-2)7-14-29(30)32(37)38/h3-14,16-17,35,40H,15,18-20H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid?
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid has a molecular weight of 616.62 g/mol, XLogP of 5.63, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid is sourced from PubChem (CID 59936076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).