S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate

C23H32N2O6S — CID 130441049

IUPACS-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
SMILESCC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCCC1C(=O)SC1CCCCC1
InChIInChI=1S/C23H32N2O6S/c1-14(24-21(29)20(28)13-15-9-10-18(26)19(27)12-15)22(30)25-11-5-8-17(25)23(31)32-16-6-3-2-4-7-16/h9-10,12,14,16-17,20,26-28H,2-8,11,13H2,1H3,(H,24,29)
InChIKeyHAYNMTOSSDPGQZ-UHFFFAOYSA-N
MW464.58 g/mol
LogP2.09
Rot. Bonds7

About S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate

S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate (PubChem CID 130441049) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
PubChem CID130441049
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC NameS-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
SMILESCC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCCC1C(=O)SC1CCCCC1
InChIInChI=1S/C23H32N2O6S/c1-14(24-21(29)20(28)13-15-9-10-18(26)19(27)12-15)22(30)25-11-5-8-17(25)23(31)32-16-6-3-2-4-7-16/h9-10,12,14,16-17,20,26-28H,2-8,11,13H2,1H3,(H,24,29)
InChIKeyHAYNMTOSSDPGQZ-UHFFFAOYSA-N
XLogP2.09
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate?
The IUPAC name of S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate (CID 130441049) is S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate.
What is the SMILES notation for S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate?
The canonical SMILES for S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate is CC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCCC1C(=O)SC1CCCCC1.
What is the InChIKey of S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate?
The InChIKey is HAYNMTOSSDPGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6S/c1-14(24-21(29)20(28)13-15-9-10-18(26)19(27)12-15)22(30)25-11-5-8-17(25)23(31)32-16-6-3-2-4-7-16/h9-10,12,14,16-17,20,26-28H,2-8,11,13H2,1H3,(H,24,29).
What are the key properties of S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate?
S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate has a molecular weight of 464.58 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate is sourced from PubChem (CID 130441049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).