6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid

C43H37N9O10 — CID 139555046

IUPAC6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid
SMILESCOc1c(NC(=O)c2ccc(NC(=O)[C@H](Cc3cn[nH]n3)NC(=O)c3ccc(NC(=O)/C(C)=C/c4ccc(O)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cn2)c1O
InChIInChI=1S/C43H37N9O10/c1-23(19-24-3-14-31(53)15-4-24)38(55)46-28-10-5-26(6-11-28)40(57)49-34(20-30-22-45-52-51-30)42(59)47-29-12-7-25(8-13-29)39(56)48-33-17-16-32(36(54)37(33)62-2)41(58)50-35-18-9-27(21-44-35)43(60)61/h3-19,21-22,34,53-54H,20H2,1-2H3,(H,46,55)(H,47,59)(H,48,56)(H,49,57)(H,60,61)(H,44,50,58)(H,45,51,52)/b23-19+/t34-/m0/s1
InChIKeyHQSWBYSASXNSMA-GSNAIFAWSA-N
MW839.82 g/mol
LogP4.84
Rot. Bonds15

About 6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid

6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid (PubChem CID 139555046) has the molecular formula C43H37N9O10 and a molecular weight of 839.82 g/mol. Its IUPAC name is 6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid
PubChem CID139555046
Molecular FormulaC43H37N9O10
Molecular Weight839.82 g/mol
Exact Mass839.27
IUPAC Name6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid
SMILESCOc1c(NC(=O)c2ccc(NC(=O)[C@H](Cc3cn[nH]n3)NC(=O)c3ccc(NC(=O)/C(C)=C/c4ccc(O)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cn2)c1O
InChIInChI=1S/C43H37N9O10/c1-23(19-24-3-14-31(53)15-4-24)38(55)46-28-10-5-26(6-11-28)40(57)49-34(20-30-22-45-52-51-30)42(59)47-29-12-7-25(8-13-29)39(56)48-33-17-16-32(36(54)37(33)62-2)41(58)50-35-18-9-27(21-44-35)43(60)61/h3-19,21-22,34,53-54H,20H2,1-2H3,(H,46,55)(H,47,59)(H,48,56)(H,49,57)(H,60,61)(H,44,50,58)(H,45,51,52)/b23-19+/t34-/m0/s1
InChIKeyHQSWBYSASXNSMA-GSNAIFAWSA-N
XLogP4.84
TPSA286.95 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.82
LogP ≤ 54.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid (CID 139555046) is 6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid is COc1c(NC(=O)c2ccc(NC(=O)[C@H](Cc3cn[nH]n3)NC(=O)c3ccc(NC(=O)/C(C)=C/c4ccc(O)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cn2)c1O.
What is the InChIKey of 6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is HQSWBYSASXNSMA-GSNAIFAWSA-N. The full InChI is InChI=1S/C43H37N9O10/c1-23(19-24-3-14-31(53)15-4-24)38(55)46-28-10-5-26(6-11-28)40(57)49-34(20-30-22-45-52-51-30)42(59)47-29-12-7-25(8-13-29)39(56)48-33-17-16-32(36(54)37(33)62-2)41(58)50-35-18-9-27(21-44-35)43(60)61/h3-19,21-22,34,53-54H,20H2,1-2H3,(H,46,55)(H,47,59)(H,48,56)(H,49,57)(H,60,61)(H,44,50,58)(H,45,51,52)/b23-19+/t34-/m0/s1.
What are the key properties of 6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid?
6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 839.82 g/mol, XLogP of 4.84, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 139555046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).