3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide

C28H26N4O6 — CID 56842331

IUPAC3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide
SMILESCOc1cc(-c2ccc(NC(=O)c3ccc(O)c(N)c3)c(OC)c2)ccc1NC(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C28H26N4O6/c1-37-25-13-15(3-7-21(25)31-27(35)17-5-9-23(33)19(29)11-17)16-4-8-22(26(14-16)38-2)32-28(36)18-6-10-24(34)20(30)12-18/h3-14,33-34H,29-30H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyHBQWUISNSCLFOY-UHFFFAOYSA-N
MW514.54 g/mol
LogP4.45
Rot. Bonds7

About 3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide

3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide (PubChem CID 56842331) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is 3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide
PubChem CID56842331
Molecular FormulaC28H26N4O6
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Name3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide
SMILESCOc1cc(-c2ccc(NC(=O)c3ccc(O)c(N)c3)c(OC)c2)ccc1NC(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C28H26N4O6/c1-37-25-13-15(3-7-21(25)31-27(35)17-5-9-23(33)19(29)11-17)16-4-8-22(26(14-16)38-2)32-28(36)18-6-10-24(34)20(30)12-18/h3-14,33-34H,29-30H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyHBQWUISNSCLFOY-UHFFFAOYSA-N
XLogP4.45
TPSA169.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 54.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide?
The IUPAC name of 3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide (CID 56842331) is 3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide.
What is the SMILES notation for 3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide?
The canonical SMILES for 3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide is COc1cc(-c2ccc(NC(=O)c3ccc(O)c(N)c3)c(OC)c2)ccc1NC(=O)c1ccc(O)c(N)c1.
What is the InChIKey of 3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide?
The InChIKey is HBQWUISNSCLFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6/c1-37-25-13-15(3-7-21(25)31-27(35)17-5-9-23(33)19(29)11-17)16-4-8-22(26(14-16)38-2)32-28(36)18-6-10-24(34)20(30)12-18/h3-14,33-34H,29-30H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide?
3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide has a molecular weight of 514.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide is sourced from PubChem (CID 56842331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).