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

C45H39ClN8O12 — CID 170604623

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

4-[[4-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 170604623) has the molecular formula C45H39ClN8O12 and a molecular weight of 919.30 g/mol. Its IUPAC name is 4-[[4-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• PubChem CID: 170604623
• Molecular Formula: C45H39ClN8O12
• Molecular Weight: 919.30 g/mol
• Exact Mass: 918.24
• IUPAC Name: 4-[[4-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-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](Cc4cn[nH]n4)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3Cl)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C45H39ClN8O12/c1-22(18-23-4-11-28(55)12-5-23)40(58)48-25-8-6-24(7-9-25)41(59)52-35(20-27-21-47-54-53-27)44(62)49-26-10-13-29(32(46)19-26)42(60)50-33-16-14-30(36(56)38(33)65-2)43(61)51-34-17-15-31(45(63)64)37(57)39(34)66-3/h4-19,21,35,55-57H,20H2,1-3H3,(H,48,58)(H,49,62)(H,50,60)(H,51,61)(H,52,59)(H,63,64)(H,47,53,54)/b22-18+/t35-/m0/s1
• InChIKey: NIDCHKDYSUOEBH-ADPLKDINSA-N
• XLogP: 5.82
• TPSA: 303.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	919.30
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	10
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 4-[[4-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The IUPAC name of 4-[[4-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (CID 170604623) is 4-[[4-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-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-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The canonical SMILES for 4-[[4-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-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](Cc4cn[nH]n4)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3Cl)c(OC)c2O)ccc(C(=O)O)c1O.

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

The InChIKey is NIDCHKDYSUOEBH-ADPLKDINSA-N. The full InChI is InChI=1S/C45H39ClN8O12/c1-22(18-23-4-11-28(55)12-5-23)40(58)48-25-8-6-24(7-9-25)41(59)52-35(20-27-21-47-54-53-27)44(62)49-26-10-13-29(32(46)19-26)42(60)50-33-16-14-30(36(56)38(33)65-2)43(61)51-34-17-15-31(45(63)64)37(57)39(34)66-3/h4-19,21,35,55-57H,20H2,1-3H3,(H,48,58)(H,49,62)(H,50,60)(H,51,61)(H,52,59)(H,63,64)(H,47,53,54)/b22-18+/t35-/m0/s1.

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

4-[[4-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 919.30 g/mol, XLogP of 5.82, 16 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 170604623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).