4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

C50H44N8O12 — CID 170368883

About 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 170368883) has the molecular formula C50H44N8O12 and a molecular weight of 948.95 g/mol. Its IUPAC name is 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• PubChem CID: 170368883
• Molecular Formula: C50H44N8O12
• Molecular Weight: 948.95 g/mol
• Exact Mass: 948.31
• IUPAC Name: 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](Cc4cnnn4COC(=O)C(C)(C)C)NC(=O)c4ccc(C#Cc5ccc(C#N)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C50H44N8O12/c1-50(2,3)49(67)70-27-58-34(26-52-57-58)24-39(56-45(62)31-14-12-29(13-15-31)7-6-28-8-10-30(25-51)11-9-28)47(64)53-33-18-16-32(17-19-33)44(61)54-37-22-20-35(40(59)42(37)68-4)46(63)55-38-23-21-36(48(65)66)41(60)43(38)69-5/h8-23,26,39,59-60H,24,27H2,1-5H3,(H,53,64)(H,54,61)(H,55,63)(H,56,62)(H,65,66)/t39-/m0/s1
• InChIKey: LOQWWYFMQDYCEZ-KDXMTYKHSA-N
• XLogP: 5.71
• TPSA: 293.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	948.95
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The IUPAC name of 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (CID 170368883) is 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The canonical SMILES for 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](Cc4cnnn4COC(=O)C(C)(C)C)NC(=O)c4ccc(C#Cc5ccc(C#N)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The InChIKey is LOQWWYFMQDYCEZ-KDXMTYKHSA-N. The full InChI is InChI=1S/C50H44N8O12/c1-50(2,3)49(67)70-27-58-34(26-52-57-58)24-39(56-45(62)31-14-12-29(13-15-31)7-6-28-8-10-30(25-51)11-9-28)47(64)53-33-18-16-32(17-19-33)44(61)54-37-22-20-35(40(59)42(37)68-4)46(63)55-38-23-21-36(48(65)66)41(60)43(38)69-5/h8-23,26,39,59-60H,24,27H2,1-5H3,(H,53,64)(H,54,61)(H,55,63)(H,56,62)(H,65,66)/t39-/m0/s1.

What are the key properties of 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 948.95 g/mol, XLogP of 5.71, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 170368883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).