4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid

C37H56N4O6 — CID 142541293

IUPAC4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid
SMILESCC(C)(CNCc1cc(C(C)(C)C)cc(/C=N/CCCC(=O)O)c1O)CNCc1cc(C(C)(C)C)cc(/C=N/CCCC(=O)O)c1O
InChIInChI=1S/C37H56N4O6/c1-35(2,3)29-15-25(19-38-13-9-11-31(42)43)33(46)27(17-29)21-40-23-37(7,8)24-41-22-28-18-30(36(4,5)6)16-26(34(28)47)20-39-14-10-12-32(44)45/h15-20,40-41,46-47H,9-14,21-24H2,1-8H3,(H,42,43)(H,44,45)/b38-19+,39-20+
InChIKeySEEYKDCUUPJSSU-ONUFPZOWSA-N
MW652.88 g/mol
LogP6.17
Rot. Bonds18

About 4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid

4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid (PubChem CID 142541293) has the molecular formula C37H56N4O6 and a molecular weight of 652.88 g/mol. Its IUPAC name is 4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid
PubChem CID142541293
Molecular FormulaC37H56N4O6
Molecular Weight652.88 g/mol
Exact Mass652.42
IUPAC Name4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid
SMILESCC(C)(CNCc1cc(C(C)(C)C)cc(/C=N/CCCC(=O)O)c1O)CNCc1cc(C(C)(C)C)cc(/C=N/CCCC(=O)O)c1O
InChIInChI=1S/C37H56N4O6/c1-35(2,3)29-15-25(19-38-13-9-11-31(42)43)33(46)27(17-29)21-40-23-37(7,8)24-41-22-28-18-30(36(4,5)6)16-26(34(28)47)20-39-14-10-12-32(44)45/h15-20,40-41,46-47H,9-14,21-24H2,1-8H3,(H,42,43)(H,44,45)/b38-19+,39-20+
InChIKeySEEYKDCUUPJSSU-ONUFPZOWSA-N
XLogP6.17
TPSA163.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 56.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid with MolForge

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Related Compounds

5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
CID 136866248
4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol
CID 138465302
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563
CID 173215314
CID 173215314
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
CID 136790281
N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide
CID 136690944
N-[[3-[(acetylhydrazinylidene)methyl]-5-tert-butyl-2-hydroxyphenyl]methylideneamino]acetamide
CID 829520
(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid
CID 139161245
2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
CID 175001067
4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid
CID 140659315
2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid
CID 117321860
2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol
CID 136703027

Frequently Asked Questions

What is the IUPAC name of 4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid?
The IUPAC name of 4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid (CID 142541293) is 4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid.
What is the SMILES notation for 4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid?
The canonical SMILES for 4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid is CC(C)(CNCc1cc(C(C)(C)C)cc(/C=N/CCCC(=O)O)c1O)CNCc1cc(C(C)(C)C)cc(/C=N/CCCC(=O)O)c1O.
What is the InChIKey of 4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid?
The InChIKey is SEEYKDCUUPJSSU-ONUFPZOWSA-N. The full InChI is InChI=1S/C37H56N4O6/c1-35(2,3)29-15-25(19-38-13-9-11-31(42)43)33(46)27(17-29)21-40-23-37(7,8)24-41-22-28-18-30(36(4,5)6)16-26(34(28)47)20-39-14-10-12-32(44)45/h15-20,40-41,46-47H,9-14,21-24H2,1-8H3,(H,42,43)(H,44,45)/b38-19+,39-20+.
What are the key properties of 4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid?
4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid has a molecular weight of 652.88 g/mol, XLogP of 6.17, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid is sourced from PubChem (CID 142541293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).