5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid

C28H27N3O11 — CID 166173355

About 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid

5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid (PubChem CID 166173355) has the molecular formula C28H27N3O11 and a molecular weight of 581.53 g/mol. Its IUPAC name is 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 166173355
• Molecular Formula: C28H27N3O11
• Molecular Weight: 581.53 g/mol
• Exact Mass: 581.16
• IUPAC Name: 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1cc(NC(=O)c2cc(O)c(C(=O)Nc3ccc(O)c(C(=O)OCCN4CCOCC4)c3)cc2O)ccc1O
• InChI: InChI=1S/C28H27N3O11/c32-21-3-1-15(11-19(21)27(38)39)29-25(36)17-13-24(35)18(14-23(17)34)26(37)30-16-2-4-22(33)20(12-16)28(40)42-10-7-31-5-8-41-9-6-31/h1-4,11-14,32-35H,5-10H2,(H,29,36)(H,30,37)(H,38,39)
• InChIKey: ZFMLYSXSVSAYPR-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 215.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.53
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid (CID 166173355) is 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid is O=C(O)c1cc(NC(=O)c2cc(O)c(C(=O)Nc3ccc(O)c(C(=O)OCCN4CCOCC4)c3)cc2O)ccc1O.

What is the InChIKey of 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid?

The InChIKey is ZFMLYSXSVSAYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O11/c32-21-3-1-15(11-19(21)27(38)39)29-25(36)17-13-24(35)18(14-23(17)34)26(37)30-16-2-4-22(33)20(12-16)28(40)42-10-7-31-5-8-41-9-6-31/h1-4,11-14,32-35H,5-10H2,(H,29,36)(H,30,37)(H,38,39).

What are the key properties of 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid?

5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 581.53 g/mol, XLogP of 2.20, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,5-dihydroxy-4-[[4-hydroxy-3-(2-morpholin-4-ylethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 166173355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).