4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

C46H42N10O11 — CID 174148719

About 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 174148719) has the molecular formula C46H42N10O11 and a molecular weight of 910.90 g/mol. Its IUPAC name is 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• PubChem CID: 174148719
• Molecular Formula: C46H42N10O11
• Molecular Weight: 910.90 g/mol
• Exact Mass: 910.30
• IUPAC Name: 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• SMILES: [H]/N=C/C(C[C@H](NC(=O)c1ccc(NC(=O)/C(C)=C/c2ccc(O)cc2)cc1)C(=O)Nc1ccc(-c2cn(-c3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4OC)c(O)c3OC)nn2)cc1)=NN
• InChI: InChI=1S/C46H42N10O11/c1-24(20-25-4-14-31(57)15-5-25)42(60)49-28-12-8-27(9-13-28)43(61)52-35(21-30(22-47)53-48)45(63)50-29-10-6-26(7-11-29)36-23-56(55-54-36)37-19-17-32(38(58)41(37)67-3)44(62)51-34-18-16-33(46(64)65)39(59)40(34)66-2/h4-20,22-23,35,47,57-59H,21,48H2,1-3H3,(H,49,60)(H,50,63)(H,51,62)(H,52,61)(H,64,65)/b24-20+,47-22+,53-30?/t35-/m0/s1
• InChIKey: LPBQAXBDWJZITF-GYHBHBQRSA-N
• XLogP: 5.15
• TPSA: 325.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	910.90
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The IUPAC name of 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (CID 174148719) is 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The canonical SMILES for 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is [H]/N=C/C(C[C@H](NC(=O)c1ccc(NC(=O)/C(C)=C/c2ccc(O)cc2)cc1)C(=O)Nc1ccc(-c2cn(-c3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4OC)c(O)c3OC)nn2)cc1)=NN.

What is the InChIKey of 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The InChIKey is LPBQAXBDWJZITF-GYHBHBQRSA-N. The full InChI is InChI=1S/C46H42N10O11/c1-24(20-25-4-14-31(57)15-5-25)42(60)49-28-12-8-27(9-13-28)43(61)52-35(21-30(22-47)53-48)45(63)50-29-10-6-26(7-11-29)36-23-56(55-54-36)37-19-17-32(38(58)41(37)67-3)44(62)51-34-18-16-33(46(64)65)39(59)40(34)66-2/h4-20,22-23,35,47,57-59H,21,48H2,1-3H3,(H,49,60)(H,50,63)(H,51,62)(H,52,61)(H,64,65)/b24-20+,47-22+,53-30?/t35-/m0/s1.

What are the key properties of 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 910.90 g/mol, XLogP of 5.15, 17 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[4-[[(2S)-4-hydrazinylidene-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-5-iminopentanoyl]amino]phenyl]triazol-1-yl]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 174148719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).