2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide

C38H61N5O14 — CID 170744110

About 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide

2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide (PubChem CID 170744110) has the molecular formula C38H61N5O14 and a molecular weight of 811.93 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide
• PubChem CID: 170744110
• Molecular Formula: C38H61N5O14
• Molecular Weight: 811.93 g/mol
• Exact Mass: 811.42
• IUPAC Name: 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide
• SMILES: Cc1cc(CN2CCCNCCCN(Cc3cc(C)cc(C(=O)NCC(O)C(O)C(O)C(O)CO)c3O)CC2)c(O)c(C(=O)NCC(O)C(O)C(O)C(O)CO)c1
• InChI: InChI=1S/C38H61N5O14/c1-21-11-23(31(50)25(13-21)37(56)40-15-27(46)33(52)35(54)29(48)19-44)17-42-7-3-5-39-6-4-8-43(10-9-42)18-24-12-22(2)14-26(32(24)51)38(57)41-16-28(47)34(53)36(55)30(49)20-45/h11-14,27-30,33-36,39,44-55H,3-10,15-20H2,1-2H3,(H,40,56)(H,41,57)
• InChIKey: KOLAEYAYYQJORK-UHFFFAOYSA-N
• XLogP: -4.27
• TPSA: 319.47 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.93
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide?

The IUPAC name of 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide (CID 170744110) is 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide.

What is the SMILES notation for 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide?

The canonical SMILES for 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide is Cc1cc(CN2CCCNCCCN(Cc3cc(C)cc(C(=O)NCC(O)C(O)C(O)C(O)CO)c3O)CC2)c(O)c(C(=O)NCC(O)C(O)C(O)C(O)CO)c1.

What is the InChIKey of 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide?

The InChIKey is KOLAEYAYYQJORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N5O14/c1-21-11-23(31(50)25(13-21)37(56)40-15-27(46)33(52)35(54)29(48)19-44)17-42-7-3-5-39-6-4-8-43(10-9-42)18-24-12-22(2)14-26(32(24)51)38(57)41-16-28(47)34(53)36(55)30(49)20-45/h11-14,27-30,33-36,39,44-55H,3-10,15-20H2,1-2H3,(H,40,56)(H,41,57).

What are the key properties of 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide?

2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide has a molecular weight of 811.93 g/mol, XLogP of -4.27, 18 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide is sourced from PubChem (CID 170744110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).