[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C26H37N3O5 — CID 55943787

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(OC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C26H37N3O5/c1-16(22(31)28-26(15-27)5-3-2-4-6-26)34-23(32)21-10-20(30)14-29(21)24(33)25-11-17-7-18(12-25)9-19(8-17)13-25/h16-21,30H,2-14H2,1H3,(H,28,31)/t16?,17?,18?,19?,20?,21-,25?/m0/s1
InChIKeyFOJQDIJUKUDOAE-WDWFEWGPSA-N
MW471.60 g/mol
LogP2.44
Rot. Bonds5

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55943787) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55943787
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(OC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C26H37N3O5/c1-16(22(31)28-26(15-27)5-3-2-4-6-26)34-23(32)21-10-20(30)14-29(21)24(33)25-11-17-7-18(12-25)9-19(8-17)13-25/h16-21,30H,2-14H2,1H3,(H,28,31)/t16?,17?,18?,19?,20?,21-,25?/m0/s1
InChIKeyFOJQDIJUKUDOAE-WDWFEWGPSA-N
XLogP2.44
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55391849
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 51582386
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943713
N-(1-cyanocyclohexyl)-2-methoxypropanamide
CID 112685947
[1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate
CID 167772565
(2R,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 7129275
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837951
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
(4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 45352671
(2R)-N-(1-cyanocyclopropyl)-2-cycloheptyloxypropanamide
CID 97063618
2-bromo-N-(1-cyanocycloheptyl)propanamide
CID 107903353
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944514

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55943787) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is CC(OC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is FOJQDIJUKUDOAE-WDWFEWGPSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-16(22(31)28-26(15-27)5-3-2-4-6-26)34-23(32)21-10-20(30)14-29(21)24(33)25-11-17-7-18(12-25)9-19(8-17)13-25/h16-21,30H,2-14H2,1H3,(H,28,31)/t16?,17?,18?,19?,20?,21-,25?/m0/s1.
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55943787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).