4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

C42H36N10O11 — CID 163218739

About 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 163218739) has the molecular formula C42H36N10O11 and a molecular weight of 856.81 g/mol. Its IUPAC name is 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• PubChem CID: 163218739
• Molecular Formula: C42H36N10O11
• Molecular Weight: 856.81 g/mol
• Exact Mass: 856.26
• IUPAC Name: 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3ccc(N(C(=O)CNC(=O)c4ccc(NC(O)c5ccc(C#N)cc5)cc4)c4nn[nH]c4C)cn3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C42H36N10O11/c1-21-37(50-51-49-21)52(32(53)20-45-38(56)23-8-10-25(11-9-23)46-39(57)24-6-4-22(18-43)5-7-24)26-12-15-31(44-19-26)41(59)48-30-16-13-27(33(54)35(30)62-2)40(58)47-29-17-14-28(42(60)61)34(55)36(29)63-3/h4-17,19,39,46,54-55,57H,20H2,1-3H3,(H,45,56)(H,47,58)(H,48,59)(H,60,61)(H,49,50,51)
• InChIKey: WWACPTCQCPMVQQ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 314.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.81
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The IUPAC name of 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (CID 163218739) is 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The canonical SMILES for 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(N(C(=O)CNC(=O)c4ccc(NC(O)c5ccc(C#N)cc5)cc4)c4nn[nH]c4C)cn3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The InChIKey is WWACPTCQCPMVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N10O11/c1-21-37(50-51-49-21)52(32(53)20-45-38(56)23-8-10-25(11-9-23)46-39(57)24-6-4-22(18-43)5-7-24)26-12-15-31(44-19-26)41(59)48-30-16-13-27(33(54)35(30)62-2)40(58)47-29-17-14-28(42(60)61)34(55)36(29)63-3/h4-17,19,39,46,54-55,57H,20H2,1-3H3,(H,45,56)(H,47,58)(H,48,59)(H,60,61)(H,49,50,51).

What are the key properties of 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 856.81 g/mol, XLogP of 4.21, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 163218739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).