3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid

C30H34N2O5 — CID 22085882

IUPAC3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid
SMILESCCC(C)(C)c1cc(C)ccc1OCCCCNC(=O)c1ccc2c(NC#CC(=O)O)cccc2c1O
InChIInChI=1S/C30H34N2O5/c1-5-30(3,4)24-19-20(2)11-14-26(24)37-18-7-6-16-32-29(36)23-13-12-21-22(28(23)35)9-8-10-25(21)31-17-15-27(33)34/h8-14,19,31,35H,5-7,16,18H2,1-4H3,(H,32,36)(H,33,34)
InChIKeyUFLWPFSHYDCZKC-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.59
Rot. Bonds10

About 3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid

3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid (PubChem CID 22085882) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid
PubChem CID22085882
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid
SMILESCCC(C)(C)c1cc(C)ccc1OCCCCNC(=O)c1ccc2c(NC#CC(=O)O)cccc2c1O
InChIInChI=1S/C30H34N2O5/c1-5-30(3,4)24-19-20(2)11-14-26(24)37-18-7-6-16-32-29(36)23-13-12-21-22(28(23)35)9-8-10-25(21)31-17-15-27(33)34/h8-14,19,31,35H,5-7,16,18H2,1-4H3,(H,32,36)(H,33,34)
InChIKeyUFLWPFSHYDCZKC-UHFFFAOYSA-N
XLogP5.59
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid
CID 20589160
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
CID 91696288
2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate
CID 18731365
N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 22948480
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667
2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
CID 70579414
4-[(4-acetamidophenyl)sulfonylamino]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 12525040
4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 3023309
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide
CID 135571056
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109681
4-cyclohexyloxy-N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 58658276
2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate
CID 58884232

Frequently Asked Questions

What is the IUPAC name of 3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid?
The IUPAC name of 3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid (CID 22085882) is 3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid.
What is the SMILES notation for 3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid?
The canonical SMILES for 3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid is CCC(C)(C)c1cc(C)ccc1OCCCCNC(=O)c1ccc2c(NC#CC(=O)O)cccc2c1O.
What is the InChIKey of 3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid?
The InChIKey is UFLWPFSHYDCZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-5-30(3,4)24-19-20(2)11-14-26(24)37-18-7-6-16-32-29(36)23-13-12-21-22(28(23)35)9-8-10-25(21)31-17-15-27(33)34/h8-14,19,31,35H,5-7,16,18H2,1-4H3,(H,32,36)(H,33,34).
What are the key properties of 3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid?
3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid has a molecular weight of 502.61 g/mol, XLogP of 5.59, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid is sourced from PubChem (CID 22085882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).