2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

C40H35N7O12 — CID 139555064

About 2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (PubChem CID 139555064) has the molecular formula C40H35N7O12 and a molecular weight of 805.76 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
• PubChem CID: 139555064
• Molecular Formula: C40H35N7O12
• Molecular Weight: 805.76 g/mol
• Exact Mass: 805.23
• IUPAC Name: 2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cn4)cn3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C40H35N7O12/c1-20(16-21-4-8-24(48)9-5-21)36(52)45-23-7-12-29(41-18-23)38(54)43-19-31(49)44-22-6-13-30(42-17-22)39(55)47-28-14-10-25(32(50)34(28)58-2)37(53)46-27-15-11-26(40(56)57)33(51)35(27)59-3/h4-18,48,50-51H,19H2,1-3H3,(H,43,54)(H,44,49)(H,45,52)(H,46,53)(H,47,55)(H,56,57)/b20-16+
• InChIKey: FRNYNTHVRLIABD-CAPFRKAQSA-N
• XLogP: 4.22
• TPSA: 287.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.76
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (CID 139555064) is 2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cn4)cn3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

The InChIKey is FRNYNTHVRLIABD-CAPFRKAQSA-N. The full InChI is InChI=1S/C40H35N7O12/c1-20(16-21-4-8-24(48)9-5-21)36(52)45-23-7-12-29(41-18-23)38(54)43-19-31(49)44-22-6-13-30(42-17-22)39(55)47-28-14-10-25(32(50)34(28)58-2)37(53)46-27-15-11-26(40(56)57)33(51)35(27)59-3/h4-18,48,50-51H,19H2,1-3H3,(H,43,54)(H,44,49)(H,45,52)(H,46,53)(H,47,55)(H,56,57)/b20-16+.

What are the key properties of 2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 805.76 g/mol, XLogP of 4.22, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 139555064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).