3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide

C37H51N5O8 — CID 170744208

About 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide

3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide (PubChem CID 170744208) has the molecular formula C37H51N5O8 and a molecular weight of 693.84 g/mol. Its IUPAC name is 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide
• PubChem CID: 170744208
• Molecular Formula: C37H51N5O8
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.37
• IUPAC Name: 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide
• SMILES: Cc1cc(CN2CCN(Cc3ccccc3)CCN(Cc3cc(C)cc(C(=O)NC(CO)CO)c3O)CC2)c(O)c(C(=O)NC(CO)CO)c1
• InChI: InChI=1S/C37H51N5O8/c1-25-14-28(34(47)32(16-25)36(49)38-30(21-43)22-44)19-41-10-8-40(18-27-6-4-3-5-7-27)9-11-42(13-12-41)20-29-15-26(2)17-33(35(29)48)37(50)39-31(23-45)24-46/h3-7,14-17,30-31,43-48H,8-13,18-24H2,1-2H3,(H,38,49)(H,39,50)
• InChIKey: BKLBDKSVLKSFOO-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 189.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	0.70
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 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide?

The IUPAC name of 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide (CID 170744208) is 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide.

What is the SMILES notation for 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide?

The canonical SMILES for 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide is Cc1cc(CN2CCN(Cc3ccccc3)CCN(Cc3cc(C)cc(C(=O)NC(CO)CO)c3O)CC2)c(O)c(C(=O)NC(CO)CO)c1.

What is the InChIKey of 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide?

The InChIKey is BKLBDKSVLKSFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O8/c1-25-14-28(34(47)32(16-25)36(49)38-30(21-43)22-44)19-41-10-8-40(18-27-6-4-3-5-7-27)9-11-42(13-12-41)20-29-15-26(2)17-33(35(29)48)37(50)39-31(23-45)24-46/h3-7,14-17,30-31,43-48H,8-13,18-24H2,1-2H3,(H,38,49)(H,39,50).

What are the key properties of 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide?

3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide has a molecular weight of 693.84 g/mol, XLogP of 0.70, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 170744208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).