3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid

C40H48N2O7 — CID 14670545

IUPAC3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Oc3cc(C(=O)NCCC(=O)O)c(O)c4ccccc34)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C40H48N2O7/c1-7-39(3,4)26-15-20-33(32(24-26)40(5,6)8-2)48-23-11-14-35(43)42-27-16-18-28(19-17-27)49-34-25-31(38(47)41-22-21-36(44)45)37(46)30-13-10-9-12-29(30)34/h9-10,12-13,15-20,24-25,46H,7-8,11,14,21-23H2,1-6H3,(H,41,47)(H,42,43)(H,44,45)
InChIKeyOHJJIZQFIPEWDQ-UHFFFAOYSA-N
MW668.83 g/mol
LogP8.72
Rot. Bonds16

About 3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid

3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 14670545) has the molecular formula C40H48N2O7 and a molecular weight of 668.83 g/mol. Its IUPAC name is 3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid
PubChem CID14670545
Molecular FormulaC40H48N2O7
Molecular Weight668.83 g/mol
Exact Mass668.35
IUPAC Name3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Oc3cc(C(=O)NCCC(=O)O)c(O)c4ccccc34)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C40H48N2O7/c1-7-39(3,4)26-15-20-33(32(24-26)40(5,6)8-2)48-23-11-14-35(43)42-27-16-18-28(19-17-27)49-34-25-31(38(47)41-22-21-36(44)45)37(46)30-13-10-9-12-29(30)34/h9-10,12-13,15-20,24-25,46H,7-8,11,14,21-23H2,1-6H3,(H,41,47)(H,42,43)(H,44,45)
InChIKeyOHJJIZQFIPEWDQ-UHFFFAOYSA-N
XLogP8.72
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid (CID 14670545) is 3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid is CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Oc3cc(C(=O)NCCC(=O)O)c(O)c4ccccc34)cc2)c(C(C)(C)CC)c1.
What is the InChIKey of 3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is OHJJIZQFIPEWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O7/c1-7-39(3,4)26-15-20-33(32(24-26)40(5,6)8-2)48-23-11-14-35(43)42-27-16-18-28(19-17-27)49-34-25-31(38(47)41-22-21-36(44)45)37(46)30-13-10-9-12-29(30)34/h9-10,12-13,15-20,24-25,46H,7-8,11,14,21-23H2,1-6H3,(H,41,47)(H,42,43)(H,44,45).
What are the key properties of 3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid?
3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 668.83 g/mol, XLogP of 8.72, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenoxy]-1-hydroxynaphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 14670545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).