2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

C44H41N5O12 — CID 123517798

IUPAC2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
SMILESCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(C)(C)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C44H41N5O12/c1-23(22-24-6-16-29(50)17-7-24)38(53)45-27-12-10-26(11-13-27)40(55)49-44(2,3)43(59)46-28-14-8-25(9-15-28)39(54)47-32-20-18-30(34(51)36(32)60-4)41(56)48-33-21-19-31(42(57)58)35(52)37(33)61-5/h6-22,50-52H,1-5H3,(H,45,53)(H,46,59)(H,47,54)(H,48,56)(H,49,55)(H,57,58)
InChIKeySUMSUIQLTZIZSK-UHFFFAOYSA-N
MW831.83 g/mol
LogP6.21
Rot. Bonds14

About 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (PubChem CID 123517798) has the molecular formula C44H41N5O12 and a molecular weight of 831.83 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
PubChem CID123517798
Molecular FormulaC44H41N5O12
Molecular Weight831.83 g/mol
Exact Mass831.28
IUPAC Name2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
SMILESCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(C)(C)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C44H41N5O12/c1-23(22-24-6-16-29(50)17-7-24)38(53)45-27-12-10-26(11-13-27)40(55)49-44(2,3)43(59)46-28-14-8-25(9-15-28)39(54)47-32-20-18-30(34(51)36(32)60-4)41(56)48-33-21-19-31(42(57)58)35(52)37(33)61-5/h6-22,50-52H,1-5H3,(H,45,53)(H,46,59)(H,47,54)(H,48,56)(H,49,55)(H,57,58)
InChIKeySUMSUIQLTZIZSK-UHFFFAOYSA-N
XLogP6.21
TPSA261.95 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500831.83
LogP ≤ 56.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?
The IUPAC name of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (CID 123517798) is 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(C)(C)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?
The InChIKey is SUMSUIQLTZIZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N5O12/c1-23(22-24-6-16-29(50)17-7-24)38(53)45-27-12-10-26(11-13-27)40(55)49-44(2,3)43(59)46-28-14-8-25(9-15-28)39(54)47-32-20-18-30(34(51)36(32)60-4)41(56)48-33-21-19-31(42(57)58)35(52)37(33)61-5/h6-22,50-52H,1-5H3,(H,45,53)(H,46,59)(H,47,54)(H,48,56)(H,49,55)(H,57,58).
What are the key properties of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?
2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 831.83 g/mol, XLogP of 6.21, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 123517798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).