(2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide

C23H28N2O3S — CID 9141989

IUPAC(2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide
SMILESCSC[C@@H](C(=O)NCC12CC3CC(CC(C3)C1)C2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H28N2O3S/c1-29-12-19(25-21(27)17-4-2-3-5-18(17)22(25)28)20(26)24-13-23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,14-16,19H,6-13H2,1H3,(H,24,26)/t14?,15?,16?,19-,23?/m0/s1
InChIKeyGJCLHPKBFRFNBL-HAVBXNNZSA-N
MW412.56 g/mol
LogP3.35
Rot. Bonds6

About (2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide

(2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide (PubChem CID 9141989) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide
PubChem CID9141989
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide
SMILESCSC[C@@H](C(=O)NCC12CC3CC(CC(C3)C1)C2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H28N2O3S/c1-29-12-19(25-21(27)17-4-2-3-5-18(17)22(25)28)20(26)24-13-23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,14-16,19H,6-13H2,1H3,(H,24,26)/t14?,15?,16?,19-,23?/m0/s1
InChIKeyGJCLHPKBFRFNBL-HAVBXNNZSA-N
XLogP3.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide?
The IUPAC name of (2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide (CID 9141989) is (2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide?
The canonical SMILES for (2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide is CSC[C@@H](C(=O)NCC12CC3CC(CC(C3)C1)C2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide?
The InChIKey is GJCLHPKBFRFNBL-HAVBXNNZSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-29-12-19(25-21(27)17-4-2-3-5-18(17)22(25)28)20(26)24-13-23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,14-16,19H,6-13H2,1H3,(H,24,26)/t14?,15?,16?,19-,23?/m0/s1.
What are the key properties of (2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide?
(2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide has a molecular weight of 412.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide is sourced from PubChem (CID 9141989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).