N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide

C30H36N4O9 — CID 102443937

About N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide

N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide (PubChem CID 102443937) has the molecular formula C30H36N4O9 and a molecular weight of 596.64 g/mol. Its IUPAC name is N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide
• PubChem CID: 102443937
• Molecular Formula: C30H36N4O9
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.25
• IUPAC Name: N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide
• SMILES: Cc1cc(O)c(O)c(C(=O)NCCN(CCNC(=O)c2cc(C)cc(O)c2O)CCNC(=O)c2cc(C)cc(O)c2O)c1
• InChI: InChI=1S/C30H36N4O9/c1-16-10-19(25(38)22(35)13-16)28(41)31-4-7-34(8-5-32-29(42)20-11-17(2)14-23(36)26(20)39)9-6-33-30(43)21-12-18(3)15-24(37)27(21)40/h10-15,35-40H,4-9H2,1-3H3,(H,31,41)(H,32,42)(H,33,43)
• InChIKey: SYQXZKGPYZJQGW-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 211.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide?

The IUPAC name of N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide (CID 102443937) is N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide.

What is the SMILES notation for N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide?

The canonical SMILES for N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide is Cc1cc(O)c(O)c(C(=O)NCCN(CCNC(=O)c2cc(C)cc(O)c2O)CCNC(=O)c2cc(C)cc(O)c2O)c1.

What is the InChIKey of N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide?

The InChIKey is SYQXZKGPYZJQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O9/c1-16-10-19(25(38)22(35)13-16)28(41)31-4-7-34(8-5-32-29(42)20-11-17(2)14-23(36)26(20)39)9-6-33-30(43)21-12-18(3)15-24(37)27(21)40/h10-15,35-40H,4-9H2,1-3H3,(H,31,41)(H,32,42)(H,33,43).

What are the key properties of N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide?

N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide has a molecular weight of 596.64 g/mol, XLogP of 1.74, 12 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide is sourced from PubChem (CID 102443937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).