N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide

C34H45N5O8 — CID 177196150

About N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide

N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide (PubChem CID 177196150) has the molecular formula C34H45N5O8 and a molecular weight of 651.76 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide.

Molecular Properties

• Compound Name: N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide
• PubChem CID: 177196150
• Molecular Formula: C34H45N5O8
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.33
• IUPAC Name: N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide
• SMILES: Cc1cc(CN2CCCN(Cc3cc(C)cc(C(=O)NC(CO)CO)c3O)Cc3cccc(n3)C2)c(O)c(C(=O)NC(CO)CO)c1
• InChI: InChI=1S/C34H45N5O8/c1-21-9-23(31(44)29(11-21)33(46)36-27(17-40)18-41)13-38-7-4-8-39(16-26-6-3-5-25(15-38)35-26)14-24-10-22(2)12-30(32(24)45)34(47)37-28(19-42)20-43/h3,5-6,9-12,27-28,40-45H,4,7-8,13-20H2,1-2H3,(H,36,46)(H,37,47)
• InChIKey: SBTHDEONKUIOQA-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 198.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide?

The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide (CID 177196150) is N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide.

What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide?

The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide is Cc1cc(CN2CCCN(Cc3cc(C)cc(C(=O)NC(CO)CO)c3O)Cc3cccc(n3)C2)c(O)c(C(=O)NC(CO)CO)c1.

What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide?

The InChIKey is SBTHDEONKUIOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O8/c1-21-9-23(31(44)29(11-21)33(46)36-27(17-40)18-41)13-38-7-4-8-39(16-26-6-3-5-25(15-38)35-26)14-24-10-22(2)12-30(32(24)45)34(47)37-28(19-42)20-43/h3,5-6,9-12,27-28,40-45H,4,7-8,13-20H2,1-2H3,(H,36,46)(H,37,47).

What are the key properties of N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide?

N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide has a molecular weight of 651.76 g/mol, XLogP of 0.68, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 177196150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).