N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide

C29H41N5O9 — CID 102369370

About N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide

N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide (PubChem CID 102369370) has the molecular formula C29H41N5O9 and a molecular weight of 603.67 g/mol. Its IUPAC name is N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide
• PubChem CID: 102369370
• Molecular Formula: C29H41N5O9
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.29
• IUPAC Name: N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide
• SMILES: CC(=O)N(O)CCC(=O)NCCCC(N)(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O
• InChI: InChI=1S/C29H41N5O9/c1-19(35)34(43)18-11-24(38)31-15-4-12-29(30,13-5-16-32-27(41)20-7-2-9-22(36)25(20)39)14-6-17-33-28(42)21-8-3-10-23(37)26(21)40/h2-3,7-10,36-37,39-40,43H,4-6,11-18,30H2,1H3,(H,31,38)(H,32,41)(H,33,42)
• InChIKey: NEFQHKUVXOJZKF-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 234.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	1.45
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide?

The IUPAC name of N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide (CID 102369370) is N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide.

What is the SMILES notation for N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide?

The canonical SMILES for N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide is CC(=O)N(O)CCC(=O)NCCCC(N)(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O.

What is the InChIKey of N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide?

The InChIKey is NEFQHKUVXOJZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O9/c1-19(35)34(43)18-11-24(38)31-15-4-12-29(30,13-5-16-32-27(41)20-7-2-9-22(36)25(20)39)14-6-17-33-28(42)21-8-3-10-23(37)26(21)40/h2-3,7-10,36-37,39-40,43H,4-6,11-18,30H2,1H3,(H,31,38)(H,32,41)(H,33,42).

What are the key properties of N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide?

N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide has a molecular weight of 603.67 g/mol, XLogP of 1.45, 17 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 102369370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).