2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

C44H40N8O13S — CID 170368512

About 2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (PubChem CID 170368512) has the molecular formula C44H40N8O13S and a molecular weight of 920.91 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
• PubChem CID: 170368512
• Molecular Formula: C44H40N8O13S
• Molecular Weight: 920.91 g/mol
• Exact Mass: 920.24
• IUPAC Name: 2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(NC(=O)[C@H](Cc4cn[nH]n4)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C44H40N8O13S/c1-23(20-24-4-12-29(53)13-5-24)40(56)46-26-8-6-25(7-9-26)41(57)49-35(21-28-22-45-52-50-28)43(59)47-27-10-14-30(15-11-27)66(62,63)51-34-19-16-31(36(54)39(34)65-3)42(58)48-33-18-17-32(44(60)61)37(55)38(33)64-2/h4-20,22,35,51,53-55H,21H2,1-3H3,(H,46,56)(H,47,59)(H,48,58)(H,49,57)(H,60,61)(H,45,50,52)/b23-20+/t35-/m0/s1
• InChIKey: KKFSJZHLQWTVQT-OGQVSIPJSA-N
• XLogP: 4.71
• TPSA: 320.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.91
LogP ≤ 5	4.71
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-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (CID 170368512) is 2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.

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

The canonical SMILES for 2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(NC(=O)[C@H](Cc4cn[nH]n4)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.

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

The InChIKey is KKFSJZHLQWTVQT-OGQVSIPJSA-N. The full InChI is InChI=1S/C44H40N8O13S/c1-23(20-24-4-12-29(53)13-5-24)40(56)46-26-8-6-25(7-9-26)41(57)49-35(21-28-22-45-52-50-28)43(59)47-27-10-14-30(15-11-27)66(62,63)51-34-19-16-31(36(54)39(34)65-3)42(58)48-33-18-17-32(44(60)61)37(55)38(33)64-2/h4-20,22,35,51,53-55H,21H2,1-3H3,(H,46,56)(H,47,59)(H,48,58)(H,49,57)(H,60,61)(H,45,50,52)/b23-20+/t35-/m0/s1.

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

2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 920.91 g/mol, XLogP of 4.71, 17 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-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 170368512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).