(2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile

C24H36N4O3 — CID 90266316

IUPAC(2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC[C@H]1CCCN1C(=O)CN(CC(=O)N1CCC[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H36N4O3/c1-17-4-2-6-27(17)21(29)14-26(15-22(30)28-7-3-5-20(28)13-25)23-9-18-8-19(10-23)12-24(31,11-18)16-23/h17-20,31H,2-12,14-16H2,1H3/t17-,18?,19?,20-,23?,24?/m0/s1
InChIKeyGFYVPUOMCWOJQI-CHKCFNPYSA-N
MW428.58 g/mol
LogP1.90
Rot. Bonds5

About (2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 90266316) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID90266316
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name(2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC[C@H]1CCCN1C(=O)CN(CC(=O)N1CCC[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H36N4O3/c1-17-4-2-6-27(17)21(29)14-26(15-22(30)28-7-3-5-20(28)13-25)23-9-18-8-19(10-23)12-24(31,11-18)16-23/h17-20,31H,2-12,14-16H2,1H3/t17-,18?,19?,20-,23?,24?/m0/s1
InChIKeyGFYVPUOMCWOJQI-CHKCFNPYSA-N
XLogP1.90
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Vildagliptin
CID 6918537
(-)-(2S)-1-(((3-Hydroxytricyclo(3.3.1.1(3,7))dec-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile
CID 11077541
1-(2-((3-Hydroxyadamantan-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile
CID 5251896
(2S,5R)-1-[2-(3-hydroxy-adamantan-1-ylamino)-acetyl]-pyrrolidine-2,5-dicarbonitrile
CID 11616861
(2S,4S)-4-Fluoro-1-[N-(3-hydroxy-1-adamantyl)-glycyl]pyrrolidine-2-carbonitrile
CID 44560186
5-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-hydroxy-1-adamantyl)pentanamide
CID 156012501
(2S)-1-[2-[[(5R,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 98043046
(2S)-1-(((1S,3R,5S)-3-hydroxyadamantan-1-yl)glycyl)pyrrolidine-2-carbonitrile (vildagliptin)
CID 71773537
1-[[(3-Hydroxy-1-adamantyl)amino]acetyl]-2-cyano-(S)-pyrrolidine
CID 25020797
Vildagliptin hydrochloride
CID 16070539
rel-(2R)-1-(2-((3-Hydroxytricyclo(3.3.1.13,7)dec-1-yl)amino)acetyl)-2-pyrrolidinecarbonitrile
CID 24848920
(2S)-1-(N-((5R,7S)-3-Hydroxytricyclo(3.3.1.1~3,7~)decan-1-yl)glycyl)(2,5,5-~2~H_3_)pyrrolidine-2-carbonitrile
CID 71752939

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 90266316) is (2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile is C[C@H]1CCCN1C(=O)CN(CC(=O)N1CCC[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is GFYVPUOMCWOJQI-CHKCFNPYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-17-4-2-6-27(17)21(29)14-26(15-22(30)28-7-3-5-20(28)13-25)23-9-18-8-19(10-23)12-24(31,11-18)16-23/h17-20,31H,2-12,14-16H2,1H3/t17-,18?,19?,20-,23?,24?/m0/s1.
What are the key properties of (2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 428.58 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 90266316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).