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

C27H35N3O6 — CID 55944162

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H35N3O6/c1-29(2)24(33)19-3-5-20(6-4-19)28-23(32)15-36-25(34)22-10-21(31)14-30(22)26(35)27-11-16-7-17(12-27)9-18(8-16)13-27/h3-6,16-18,21-22,31H,7-15H2,1-2H3,(H,28,32)/t16?,17?,18?,21?,22-,27?/m0/s1
InChIKeyPWTMEAINQACFTM-GMEGZYDCSA-N
MW497.59 g/mol
LogP2.05
Rot. Bonds6

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

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55944162) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55944162
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H35N3O6/c1-29(2)24(33)19-3-5-20(6-4-19)28-23(32)15-36-25(34)22-10-21(31)14-30(22)26(35)27-11-16-7-17(12-27)9-18(8-16)13-27/h3-6,16-18,21-22,31H,7-15H2,1-2H3,(H,28,32)/t16?,17?,18?,21?,22-,27?/m0/s1
InChIKeyPWTMEAINQACFTM-GMEGZYDCSA-N
XLogP2.05
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 27933122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943769
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55934854
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944843
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55391849
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55934855
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55935853

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55944162) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is CN(C)C(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is PWTMEAINQACFTM-GMEGZYDCSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-29(2)24(33)19-3-5-20(6-4-19)28-23(32)15-36-25(34)22-10-21(31)14-30(22)26(35)27-11-16-7-17(12-27)9-18(8-16)13-27/h3-6,16-18,21-22,31H,7-15H2,1-2H3,(H,28,32)/t16?,17?,18?,21?,22-,27?/m0/s1.
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55944162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).