3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C36H39N3O4S — CID 66588109

IUPAC3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(O)CCc3ccccc3)ccn2)c1
InChIInChI=1S/C36H39N3O4S/c40-34(15-12-26-8-3-1-4-9-26)28-16-18-37-33(23-28)31-24-30(39-19-5-2-6-20-39)13-14-32(31)38-36(43)29-11-7-10-27(22-29)25-44-21-17-35(41)42/h1,3-4,7-11,13-14,16,18,22-24,34,40H,2,5-6,12,15,17,19-21,25H2,(H,38,43)(H,41,42)
InChIKeyIRANAKNGMVYLFU-UHFFFAOYSA-N
MW609.79 g/mol
LogP7.37
Rot. Bonds13

About 3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66588109) has the molecular formula C36H39N3O4S and a molecular weight of 609.79 g/mol. Its IUPAC name is 3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID66588109
Molecular FormulaC36H39N3O4S
Molecular Weight609.79 g/mol
Exact Mass609.27
IUPAC Name3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(O)CCc3ccccc3)ccn2)c1
InChIInChI=1S/C36H39N3O4S/c40-34(15-12-26-8-3-1-4-9-26)28-16-18-37-33(23-28)31-24-30(39-19-5-2-6-20-39)13-14-32(31)38-36(43)29-11-7-10-27(22-29)25-44-21-17-35(41)42/h1,3-4,7-11,13-14,16,18,22-24,34,40H,2,5-6,12,15,17,19-21,25H2,(H,38,43)(H,41,42)
InChIKeyIRANAKNGMVYLFU-UHFFFAOYSA-N
XLogP7.37
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
CID 86705941
3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66588203
3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66586755
3-[[3-[[2-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66587966
methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
CID 66586785
3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 126560938
3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
CID 123908002
3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 56602396
3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrazin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 56601792
3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 147171284
4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 157086119
3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 58712843

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66588109) is 3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(O)CCc3ccccc3)ccn2)c1.
What is the InChIKey of 3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is IRANAKNGMVYLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O4S/c40-34(15-12-26-8-3-1-4-9-26)28-16-18-37-33(23-28)31-24-30(39-19-5-2-6-20-39)13-14-32(31)38-36(43)29-11-7-10-27(22-29)25-44-21-17-35(41)42/h1,3-4,7-11,13-14,16,18,22-24,34,40H,2,5-6,12,15,17,19-21,25H2,(H,38,43)(H,41,42).
What are the key properties of 3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 609.79 g/mol, XLogP of 7.37, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66588109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).