[[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid

C34H47N5O10P2 — CID 170744291

About [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid

[[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid (PubChem CID 170744291) has the molecular formula C34H47N5O10P2 and a molecular weight of 747.72 g/mol. Its IUPAC name is [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid.

Molecular Properties

• Compound Name: [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid
• PubChem CID: 170744291
• Molecular Formula: C34H47N5O10P2
• Molecular Weight: 747.72 g/mol
• Exact Mass: 747.28
• IUPAC Name: [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid
• SMILES: Cc1cc(CN2CCCN(Cc3cc(C)cc(C(=O)NCP(=O)(O)O)c3O)CCN(Cc3ccccc3)CC2)c(O)c(C(=O)NCP(=O)(O)O)c1
• InChI: InChI=1S/C34H47N5O10P2/c1-24-15-27(31(40)29(17-24)33(42)35-22-50(44,45)46)20-37-9-6-10-38(12-14-39(13-11-37)19-26-7-4-3-5-8-26)21-28-16-25(2)18-30(32(28)41)34(43)36-23-51(47,48)49/h3-5,7-8,15-18,40-41H,6,9-14,19-23H2,1-2H3,(H,35,42)(H,36,43)(H2,44,45,46)(H2,47,48,49)
• InChIKey: QRHQRXWCHAGPGK-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 223.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.72
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid?

The IUPAC name of [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid (CID 170744291) is [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid.

What is the SMILES notation for [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid?

The canonical SMILES for [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid is Cc1cc(CN2CCCN(Cc3cc(C)cc(C(=O)NCP(=O)(O)O)c3O)CCN(Cc3ccccc3)CC2)c(O)c(C(=O)NCP(=O)(O)O)c1.

What is the InChIKey of [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid?

The InChIKey is QRHQRXWCHAGPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O10P2/c1-24-15-27(31(40)29(17-24)33(42)35-22-50(44,45)46)20-37-9-6-10-38(12-14-39(13-11-37)19-26-7-4-3-5-8-26)21-28-16-25(2)18-30(32(28)41)34(43)36-23-51(47,48)49/h3-5,7-8,15-18,40-41H,6,9-14,19-23H2,1-2H3,(H,35,42)(H,36,43)(H2,44,45,46)(H2,47,48,49).

What are the key properties of [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid?

[[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid has a molecular weight of 747.72 g/mol, XLogP of 2.65, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid is sourced from PubChem (CID 170744291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).