2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid

C28H27N3O9 — CID 67791882

IUPAC2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid
SMILESO=C(NC1CNCCCC1N(C(=O)c1cc(O)cc(O)c1)C(=O)c1c(O)cccc1C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C28H27N3O9/c32-17-8-6-15(7-9-17)25(36)30-21-14-29-10-2-4-22(21)31(26(37)16-11-18(33)13-19(34)12-16)27(38)24-20(28(39)40)3-1-5-23(24)35/h1,3,5-9,11-13,21-22,29,32-35H,2,4,10,14H2,(H,30,36)(H,39,40)
InChIKeyGVNBPWVUEPHFGE-UHFFFAOYSA-N
MW549.54 g/mol
LogP2.04
Rot. Bonds6

About 2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid

2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid (PubChem CID 67791882) has the molecular formula C28H27N3O9 and a molecular weight of 549.54 g/mol. Its IUPAC name is 2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid
PubChem CID67791882
Molecular FormulaC28H27N3O9
Molecular Weight549.54 g/mol
Exact Mass549.17
IUPAC Name2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid
SMILESO=C(NC1CNCCCC1N(C(=O)c1cc(O)cc(O)c1)C(=O)c1c(O)cccc1C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C28H27N3O9/c32-17-8-6-15(7-9-17)25(36)30-21-14-29-10-2-4-22(21)31(26(37)16-11-18(33)13-19(34)12-16)27(38)24-20(28(39)40)3-1-5-23(24)35/h1,3,5-9,11-13,21-22,29,32-35H,2,4,10,14H2,(H,30,36)(H,39,40)
InChIKeyGVNBPWVUEPHFGE-UHFFFAOYSA-N
XLogP2.04
TPSA196.73 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.54
LogP ≤ 52.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid?
The IUPAC name of 2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid (CID 67791882) is 2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid is O=C(NC1CNCCCC1N(C(=O)c1cc(O)cc(O)c1)C(=O)c1c(O)cccc1C(=O)O)c1ccc(O)cc1.
What is the InChIKey of 2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid?
The InChIKey is GVNBPWVUEPHFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O9/c32-17-8-6-15(7-9-17)25(36)30-21-14-29-10-2-4-22(21)31(26(37)16-11-18(33)13-19(34)12-16)27(38)24-20(28(39)40)3-1-5-23(24)35/h1,3,5-9,11-13,21-22,29,32-35H,2,4,10,14H2,(H,30,36)(H,39,40).
What are the key properties of 2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid?
2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid has a molecular weight of 549.54 g/mol, XLogP of 2.04, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dihydroxybenzoyl)-[3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 67791882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).