5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide

C45H40N4O8 — CID 16753383

IUPAC5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide
SMILESCc1ccc(O)c(NC(=O)c2cc(Cc3cc(C(=O)Nc4cc(C)ccc4O)cc(C(=O)Nc4cc(C)ccc4O)c3)cc(C(=O)Nc3cc(C)ccc3O)c2)c1
InChIInChI=1S/C45H40N4O8/c1-24-5-9-38(50)34(13-24)46-42(54)30-18-28(19-31(22-30)43(55)47-35-14-25(2)6-10-39(35)51)17-29-20-32(44(56)48-36-15-26(3)7-11-40(36)52)23-33(21-29)45(57)49-37-16-27(4)8-12-41(37)53/h5-16,18-23,50-53H,17H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57)
InChIKeyHSCUSZVXOPMBDW-UHFFFAOYSA-N
MW764.84 g/mol
LogP8.34
Rot. Bonds10

About 5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide

5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide (PubChem CID 16753383) has the molecular formula C45H40N4O8 and a molecular weight of 764.84 g/mol. Its IUPAC name is 5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide
PubChem CID16753383
Molecular FormulaC45H40N4O8
Molecular Weight764.84 g/mol
Exact Mass764.28
IUPAC Name5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide
SMILESCc1ccc(O)c(NC(=O)c2cc(Cc3cc(C(=O)Nc4cc(C)ccc4O)cc(C(=O)Nc4cc(C)ccc4O)c3)cc(C(=O)Nc3cc(C)ccc3O)c2)c1
InChIInChI=1S/C45H40N4O8/c1-24-5-9-38(50)34(13-24)46-42(54)30-18-28(19-31(22-30)43(55)47-35-14-25(2)6-10-39(35)51)17-29-20-32(44(56)48-36-15-26(3)7-11-40(36)52)23-33(21-29)45(57)49-37-16-27(4)8-12-41(37)53/h5-16,18-23,50-53H,17H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57)
InChIKeyHSCUSZVXOPMBDW-UHFFFAOYSA-N
XLogP8.34
TPSA197.32 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.84
LogP ≤ 58.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-hydroxy-5-methylphenyl)carbamoyl]benzoic acid
CID 75465271
4-(2-amino-2-sulfanylideneethyl)-N-(2-hydroxy-5-methylphenyl)benzamide
CID 82179504
3-amino-N-(2-hydroxy-5-methylphenyl)-4-methylbenzamide
CID 29262487
2-(aminomethyl)-N-(2-hydroxy-5-methylphenyl)pyridine-4-carboxamide
CID 114326804
N-(2-hydroxy-5-methylphenyl)-4-prop-2-enoxybenzamide
CID 4945159
N-(2-hydroxy-5-methylphenyl)-4-(2-methylprop-2-enoxy)benzamide
CID 17123767
N-(2-hydroxy-5-methylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 20868329
N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide
CID 162548179
1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide
CID 57074099
methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
CID 53375446
3-amino-N-(2-hydroxy-5-methylphenyl)-4-methoxybenzamide
CID 110486424
N'-hydroxy-N-(2-hydroxy-5-methylphenyl)butanediamide
CID 87750237

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide (CID 16753383) is 5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide is Cc1ccc(O)c(NC(=O)c2cc(Cc3cc(C(=O)Nc4cc(C)ccc4O)cc(C(=O)Nc4cc(C)ccc4O)c3)cc(C(=O)Nc3cc(C)ccc3O)c2)c1.
What is the InChIKey of 5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide?
The InChIKey is HSCUSZVXOPMBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N4O8/c1-24-5-9-38(50)34(13-24)46-42(54)30-18-28(19-31(22-30)43(55)47-35-14-25(2)6-10-39(35)51)17-29-20-32(44(56)48-36-15-26(3)7-11-40(36)52)23-33(21-29)45(57)49-37-16-27(4)8-12-41(37)53/h5-16,18-23,50-53H,17H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57).
What are the key properties of 5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide?
5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide has a molecular weight of 764.84 g/mol, XLogP of 8.34, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 16753383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).