3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide

C28H31N3O12 — CID 118731888

About 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide

3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide (PubChem CID 118731888) has the molecular formula C28H31N3O12 and a molecular weight of 601.57 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide
• PubChem CID: 118731888
• Molecular Formula: C28H31N3O12
• Molecular Weight: 601.57 g/mol
• Exact Mass: 601.19
• IUPAC Name: 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide
• SMILES: O=C(NCCCCN(CCCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C28H31N3O12/c32-17-8-14(9-18(33)23(17)38)26(41)29-4-1-2-6-31(28(43)16-12-21(36)25(40)22(37)13-16)7-3-5-30-27(42)15-10-19(34)24(39)20(35)11-15/h8-13,32-40H,1-7H2,(H,29,41)(H,30,42)
• InChIKey: GXEQDEYMUKRWKP-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 260.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.57
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide?

The IUPAC name of 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide (CID 118731888) is 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide.

What is the SMILES notation for 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide?

The canonical SMILES for 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide is O=C(NCCCCN(CCCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide?

The InChIKey is GXEQDEYMUKRWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O12/c32-17-8-14(9-18(33)23(17)38)26(41)29-4-1-2-6-31(28(43)16-12-21(36)25(40)22(37)13-16)7-3-5-30-27(42)15-10-19(34)24(39)20(35)11-15/h8-13,32-40H,1-7H2,(H,29,41)(H,30,42).

What are the key properties of 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide?

3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide has a molecular weight of 601.57 g/mol, XLogP of 1.51, 12 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide is sourced from PubChem (CID 118731888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).