(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine

C32H42N2O4S — CID 12764228

IUPAC(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.C[C@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C20H19NO4S.C12H23N/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-10,13,17H,11-12H2,1H3,(H,23,24);11-13H,1-10H2/t13-,17+;/m1./s1
InChIKeyFDUNDKKQZVRPOM-YNDBEVAQSA-N
MW550.77 g/mol
LogP6.48
Rot. Bonds7

About (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine

(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine (PubChem CID 12764228) has the molecular formula C32H42N2O4S and a molecular weight of 550.77 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine
PubChem CID12764228
Molecular FormulaC32H42N2O4S
Molecular Weight550.77 g/mol
Exact Mass550.29
IUPAC Name(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.C[C@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C20H19NO4S.C12H23N/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-10,13,17H,11-12H2,1H3,(H,23,24);11-13H,1-10H2/t13-,17+;/m1./s1
InChIKeyFDUNDKKQZVRPOM-YNDBEVAQSA-N
XLogP6.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-(Benzoylthio)-2-methylpropanoyl)-2-indolinecarboxylic acid
CID 494323
(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 5351342
(2S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764229
N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764235
1-(3-Benzoylsulfanyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 12764243
1-(3-Acetylsulfanyl-2-methyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 12764248
1-(4-Benzoylamino-4-carboxy-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13605547
(2S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine
CID 12764230
1-(3-Benzoylsulfanyl-2-methyl-propionyl)-5-ethyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 12842047
1-[(S)-2-((2S,3S)-2-Mercapto-3-methyl-pentanoylamino)-propionyl]-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44273293
(S)-1-[(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-propionyl]-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44295542
N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 54581157

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine?
The IUPAC name of (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine (CID 12764228) is (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine.
What is the SMILES notation for (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine?
The canonical SMILES for (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.C[C@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine?
The InChIKey is FDUNDKKQZVRPOM-YNDBEVAQSA-N. The full InChI is InChI=1S/C20H19NO4S.C12H23N/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-10,13,17H,11-12H2,1H3,(H,23,24);11-13H,1-10H2/t13-,17+;/m1./s1.
What are the key properties of (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine?
(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine has a molecular weight of 550.77 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 12764228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).