[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C26H31N3O5S — CID 55944843

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31N3O5S/c27-5-6-35-22-4-2-1-3-20(22)28-23(31)15-34-24(32)21-10-19(30)14-29(21)25(33)26-11-16-7-17(12-26)9-18(8-16)13-26/h1-4,16-19,21,30H,6-15H2,(H,28,31)/t16?,17?,18?,19?,21-,26?/m0/s1
InChIKeyDKOHMBJUCQVGAI-KTCHPNNMSA-N
MW497.62 g/mol
LogP2.96
Rot. Bonds7

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55944843) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55944843
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31N3O5S/c27-5-6-35-22-4-2-1-3-20(22)28-23(31)15-34-24(32)21-10-19(30)14-29(21)25(33)26-11-16-7-17(12-26)9-18(8-16)13-26/h1-4,16-19,21,30H,6-15H2,(H,28,31)/t16?,17?,18?,19?,21-,26?/m0/s1
InChIKeyDKOHMBJUCQVGAI-KTCHPNNMSA-N
XLogP2.96
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944514
[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943918
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55936399
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943928
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944162
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55934854
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7463249
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943769
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305998
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55944843) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is N#CCSc1ccccc1NC(=O)COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DKOHMBJUCQVGAI-KTCHPNNMSA-N. The full InChI is InChI=1S/C26H31N3O5S/c27-5-6-35-22-4-2-1-3-20(22)28-23(31)15-34-24(32)21-10-19(30)14-29(21)25(33)26-11-16-7-17(12-26)9-18(8-16)13-26/h1-4,16-19,21,30H,6-15H2,(H,28,31)/t16?,17?,18?,19?,21-,26?/m0/s1.
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55944843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).