4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid

C47H46N8O12 — CID 137429940

About 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid

4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid (PubChem CID 137429940) has the molecular formula C47H46N8O12 and a molecular weight of 914.93 g/mol. Its IUPAC name is 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid
• PubChem CID: 137429940
• Molecular Formula: C47H46N8O12
• Molecular Weight: 914.93 g/mol
• Exact Mass: 914.32
• IUPAC Name: 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid
• SMILES: CCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC4=CNNN4)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3)c(OCC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C47H46N8O12/c1-4-66-40-35(20-18-33(38(40)57)45(62)52-36-21-19-34(47(64)65)39(58)41(36)67-5-2)51-43(60)27-10-14-30(15-11-27)50-46(63)37(23-31-24-48-55-54-31)53-44(61)28-8-12-29(13-9-28)49-42(59)25(3)22-26-6-16-32(56)17-7-26/h6-22,24,37,48,54-58H,4-5,23H2,1-3H3,(H,49,59)(H,50,63)(H,51,60)(H,52,62)(H,53,61)(H,64,65)/b25-22+/t37-/m0/s1
• InChIKey: YZUYKAJZAXSFQF-ZSLQCEDNSA-N
• XLogP: 5.43
• TPSA: 298.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	914.93
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	12
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 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid?

The IUPAC name of 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid (CID 137429940) is 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid?

The canonical SMILES for 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid is CCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC4=CNNN4)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3)c(OCC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid?

The InChIKey is YZUYKAJZAXSFQF-ZSLQCEDNSA-N. The full InChI is InChI=1S/C47H46N8O12/c1-4-66-40-35(20-18-33(38(40)57)45(62)52-36-21-19-34(47(64)65)39(58)41(36)67-5-2)51-43(60)27-10-14-30(15-11-27)50-46(63)37(23-31-24-48-55-54-31)53-44(61)28-8-12-29(13-9-28)49-42(59)25(3)22-26-6-16-32(56)17-7-26/h6-22,24,37,48,54-58H,4-5,23H2,1-3H3,(H,49,59)(H,50,63)(H,51,60)(H,52,62)(H,53,61)(H,64,65)/b25-22+/t37-/m0/s1.

What are the key properties of 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid?

4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid has a molecular weight of 914.93 g/mol, XLogP of 5.43, 18 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid is sourced from PubChem (CID 137429940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).