2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid

C45H37N9O10 — CID 163218748

About 2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid

2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid (PubChem CID 163218748) has the molecular formula C45H37N9O10 and a molecular weight of 863.84 g/mol. Its IUPAC name is 2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid
• PubChem CID: 163218748
• Molecular Formula: C45H37N9O10
• Molecular Weight: 863.84 g/mol
• Exact Mass: 863.27
• IUPAC Name: 2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(-c3nnc(-c4ccc(NC(=O)[C@H](Cc5cn[nH]n5)NC(=O)c5ccc(NC(=O)/C(C)=C/c6ccc(O)cc6)cc5)cc4)o3)cc2)ccc(C(=O)O)c1O
• InChI: InChI=1S/C45H37N9O10/c1-24(21-25-3-17-33(55)18-4-25)39(57)47-30-13-9-27(10-14-30)41(59)50-36(22-32-23-46-54-51-32)42(60)48-31-15-11-29(12-16-31)44-53-52-43(64-44)28-7-5-26(6-8-28)40(58)49-35-20-19-34(45(61)62)37(56)38(35)63-2/h3-21,23,36,55-56H,22H2,1-2H3,(H,47,57)(H,48,60)(H,49,58)(H,50,59)(H,61,62)(H,46,51,54)/b24-21+/t36-/m0/s1
• InChIKey: ABZYBCFTHKMILQ-ZYRVCXHZSA-N
• XLogP: 5.91
• TPSA: 283.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	863.84
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	8
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-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid (CID 163218748) is 2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid.

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

The canonical SMILES for 2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(-c3nnc(-c4ccc(NC(=O)[C@H](Cc5cn[nH]n5)NC(=O)c5ccc(NC(=O)/C(C)=C/c6ccc(O)cc6)cc5)cc4)o3)cc2)ccc(C(=O)O)c1O.

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

The InChIKey is ABZYBCFTHKMILQ-ZYRVCXHZSA-N. The full InChI is InChI=1S/C45H37N9O10/c1-24(21-25-3-17-33(55)18-4-25)39(57)47-30-13-9-27(10-14-30)41(59)50-36(22-32-23-46-54-51-32)42(60)48-31-15-11-29(12-16-31)44-53-52-43(64-44)28-7-5-26(6-8-28)40(58)49-35-20-19-34(45(61)62)37(56)38(35)63-2/h3-21,23,36,55-56H,22H2,1-2H3,(H,47,57)(H,48,60)(H,49,58)(H,50,59)(H,61,62)(H,46,51,54)/b24-21+/t36-/m0/s1.

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

2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 863.84 g/mol, XLogP of 5.91, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 163218748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).