2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid

C39H39N3O5S — CID 11365843

IUPAC2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN(Cc2csc(-c3ccc(C(=O)NCCCCc4ccccc4)cc3)n2)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C39H39N3O5S/c43-36(23-16-30-11-5-2-6-12-30)42(25-31-14-21-35(22-15-31)47-27-37(44)45)26-34-28-48-39(41-34)33-19-17-32(18-20-33)38(46)40-24-8-7-13-29-9-3-1-4-10-29/h1-6,9-12,14-15,17-22,28H,7-8,13,16,23-27H2,(H,40,46)(H,44,45)
InChIKeyQJUKKIDACQSTIB-UHFFFAOYSA-N
MW661.82 g/mol
LogP7.19
Rot. Bonds17

About 2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid

2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid (PubChem CID 11365843) has the molecular formula C39H39N3O5S and a molecular weight of 661.82 g/mol. Its IUPAC name is 2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
PubChem CID11365843
Molecular FormulaC39H39N3O5S
Molecular Weight661.82 g/mol
Exact Mass661.26
IUPAC Name2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN(Cc2csc(-c3ccc(C(=O)NCCCCc4ccccc4)cc3)n2)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C39H39N3O5S/c43-36(23-16-30-11-5-2-6-12-30)42(25-31-14-21-35(22-15-31)47-27-37(44)45)26-34-28-48-39(41-34)33-19-17-32(18-20-33)38(46)40-24-8-7-13-29-9-3-1-4-10-29/h1-6,9-12,14-15,17-22,28H,7-8,13,16,23-27H2,(H,40,46)(H,44,45)
InChIKeyQJUKKIDACQSTIB-UHFFFAOYSA-N
XLogP7.19
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.82
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
CID 11763985
2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid
CID 91177184
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
4-ethoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774049
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-propoxybenzamide
CID 35341843
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
4-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287432
N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide
CID 43553881
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 20775959
N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-phenylacetamide
CID 35344893
N-(3-phenylpropyl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanamide
CID 110330030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid (CID 11365843) is 2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN(Cc2csc(-c3ccc(C(=O)NCCCCc4ccccc4)cc3)n2)C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is QJUKKIDACQSTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O5S/c43-36(23-16-30-11-5-2-6-12-30)42(25-31-14-21-35(22-15-31)47-27-37(44)45)26-34-28-48-39(41-34)33-19-17-32(18-20-33)38(46)40-24-8-7-13-29-9-3-1-4-10-29/h1-6,9-12,14-15,17-22,28H,7-8,13,16,23-27H2,(H,40,46)(H,44,45).
What are the key properties of 2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 661.82 g/mol, XLogP of 7.19, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11365843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).