2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

C44H39N9O12 — CID 139540987

About 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (PubChem CID 139540987) has the molecular formula C44H39N9O12 and a molecular weight of 885.85 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
• PubChem CID: 139540987
• Molecular Formula: C44H39N9O12
• Molecular Weight: 885.85 g/mol
• Exact Mass: 885.27
• IUPAC Name: 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(Cc4cn[nH]n4)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)nc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C44H39N9O12/c1-22(18-23-4-11-28(54)12-5-23)39(57)51-34-17-8-25(20-45-34)41(59)50-33(19-27-21-46-53-52-27)43(61)47-26-9-6-24(7-10-26)40(58)48-31-15-13-29(35(55)37(31)64-2)42(60)49-32-16-14-30(44(62)63)36(56)38(32)65-3/h4-18,20-21,33,54-56H,19H2,1-3H3,(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,62,63)(H,45,51,57)(H,46,52,53)/b22-18+
• InChIKey: VEFJHMSYTHVLSQ-RELWKKBWSA-N
• XLogP: 4.56
• TPSA: 316.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.85
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (CID 139540987) is 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(Cc4cn[nH]n4)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)nc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

The InChIKey is VEFJHMSYTHVLSQ-RELWKKBWSA-N. The full InChI is InChI=1S/C44H39N9O12/c1-22(18-23-4-11-28(54)12-5-23)39(57)51-34-17-8-25(20-45-34)41(59)50-33(19-27-21-46-53-52-27)43(61)47-26-9-6-24(7-10-26)40(58)48-31-15-13-29(35(55)37(31)64-2)42(60)49-32-16-14-30(44(62)63)36(56)38(32)65-3/h4-18,20-21,33,54-56H,19H2,1-3H3,(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,62,63)(H,45,51,57)(H,46,52,53)/b22-18+.

What are the key properties of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 885.85 g/mol, XLogP of 4.56, 16 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 139540987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).