3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide

C30H45N5O8 — CID 170744258

About 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide

3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide (PubChem CID 170744258) has the molecular formula C30H45N5O8 and a molecular weight of 603.72 g/mol. Its IUPAC name is 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide
• PubChem CID: 170744258
• Molecular Formula: C30H45N5O8
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.33
• IUPAC Name: 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide
• SMILES: Cc1cc(CN2CCNCCN(Cc3cc(C)cc(NC(=O)C(CO)CO)c3O)CC2)c(O)c(NC(=O)C(CO)CO)c1
• InChI: InChI=1S/C30H45N5O8/c1-19-9-21(27(40)25(11-19)32-29(42)23(15-36)16-37)13-34-5-3-31-4-6-35(8-7-34)14-22-10-20(2)12-26(28(22)41)33-30(43)24(17-38)18-39/h9-12,23-24,31,36-41H,3-8,13-18H2,1-2H3,(H,32,42)(H,33,43)
• InChIKey: ZCVDUYSHAPRBMM-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 198.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide?

The IUPAC name of 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide (CID 170744258) is 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide.

What is the SMILES notation for 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide?

The canonical SMILES for 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide is Cc1cc(CN2CCNCCN(Cc3cc(C)cc(NC(=O)C(CO)CO)c3O)CC2)c(O)c(NC(=O)C(CO)CO)c1.

What is the InChIKey of 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide?

The InChIKey is ZCVDUYSHAPRBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O8/c1-19-9-21(27(40)25(11-19)32-29(42)23(15-36)16-37)13-34-5-3-31-4-6-35(8-7-34)14-22-10-20(2)12-26(28(22)41)33-30(43)24(17-38)18-39/h9-12,23-24,31,36-41H,3-8,13-18H2,1-2H3,(H,32,42)(H,33,43).

What are the key properties of 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide?

3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide has a molecular weight of 603.72 g/mol, XLogP of -0.30, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide is sourced from PubChem (CID 170744258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).