N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide

C30H39N3O9 — CID 22084432

About N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide

N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide (PubChem CID 22084432) has the molecular formula C30H39N3O9 and a molecular weight of 585.65 g/mol. Its IUPAC name is N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide.

Molecular Properties

• Compound Name: N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide
• PubChem CID: 22084432
• Molecular Formula: C30H39N3O9
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.27
• IUPAC Name: N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide
• SMILES: CCC(C)(CC(C)C(=O)NC1C(O)OC(CO)C(O)C1O)C(=O)NCNC(=O)c1ccc(C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C30H39N3O9/c1-4-30(3,14-17(2)26(38)33-22-25(37)24(36)21(15-34)42-28(22)40)29(41)32-16-31-27(39)20-12-10-19(11-13-20)23(35)18-8-6-5-7-9-18/h5-13,17,21-22,24-25,28,34,36-37,40H,4,14-16H2,1-3H3,(H,31,39)(H,32,41)(H,33,38)
• InChIKey: MLIKMDXXYGKZJD-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 194.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide?

The IUPAC name of N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide (CID 22084432) is N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide.

What is the SMILES notation for N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide?

The canonical SMILES for N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide is CCC(C)(CC(C)C(=O)NC1C(O)OC(CO)C(O)C1O)C(=O)NCNC(=O)c1ccc(C(=O)c2ccccc2)cc1.

What is the InChIKey of N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide?

The InChIKey is MLIKMDXXYGKZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O9/c1-4-30(3,14-17(2)26(38)33-22-25(37)24(36)21(15-34)42-28(22)40)29(41)32-16-31-27(39)20-12-10-19(11-13-20)23(35)18-8-6-5-7-9-18/h5-13,17,21-22,24-25,28,34,36-37,40H,4,14-16H2,1-3H3,(H,31,39)(H,32,41)(H,33,38).

What are the key properties of N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide?

N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide has a molecular weight of 585.65 g/mol, XLogP of 0.08, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4-benzoylbenzoyl)amino]methyl]-2-ethyl-2,4-dimethyl-N'-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanediamide is sourced from PubChem (CID 22084432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).