methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate

C31H38N2O4 — CID 67485298

IUPACmethyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCC(C)COc2cnc(-c3ccc(C(C)C)cc3)c(C)c2)cc1
InChIInChI=1S/C31H38N2O4/c1-21(2)25-12-14-26(15-13-25)30-23(4)18-28(19-33-30)37-20-22(3)6-7-24-8-10-27(11-9-24)31(35)32-17-16-29(34)36-5/h8-15,18-19,21-22H,6-7,16-17,20H2,1-5H3,(H,32,35)
InChIKeyHPKHQQULSMXFQV-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.12
Rot. Bonds12

About methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate

methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate (PubChem CID 67485298) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate
PubChem CID67485298
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Namemethyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCC(C)COc2cnc(-c3ccc(C(C)C)cc3)c(C)c2)cc1
InChIInChI=1S/C31H38N2O4/c1-21(2)25-12-14-26(15-13-25)30-23(4)18-28(19-33-30)37-20-22(3)6-7-24-8-10-27(11-9-24)31(35)32-17-16-29(34)36-5/h8-15,18-19,21-22H,6-7,16-17,20H2,1-5H3,(H,32,35)
InChIKeyHPKHQQULSMXFQV-UHFFFAOYSA-N
XLogP6.12
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 67485313
3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485610
methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate
CID 67485224
methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate
CID 67153561
methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate
CID 67486259
3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485215
3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 11548398
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
CID 144633275
3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 59518152
3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20770309
methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate
CID 86615986
methyl 3-[[4-[1-[3-cyano-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate
CID 67153545

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate (CID 67485298) is methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(CCC(C)COc2cnc(-c3ccc(C(C)C)cc3)c(C)c2)cc1.
What is the InChIKey of methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate?
The InChIKey is HPKHQQULSMXFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-21(2)25-12-14-26(15-13-25)30-23(4)18-28(19-33-30)37-20-22(3)6-7-24-8-10-27(11-9-24)31(35)32-17-16-29(34)36-5/h8-15,18-19,21-22H,6-7,16-17,20H2,1-5H3,(H,32,35).
What are the key properties of methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate?
methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate has a molecular weight of 502.66 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67485298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).