(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H29N3OS — CID 174235978

IUPAC(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCSC12CC3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C19H29N3OS/c1-2-24-19-9-14-6-15(10-19)8-18(7-14,13-19)21-12-17(23)22-5-3-4-16(22)11-20/h14-16,21H,2-10,12-13H2,1H3/t14-,15?,16-,18?,19?/m0/s1
InChIKeyAQASJPFLCBPQJE-VRUVJBSNSA-N
MW347.53 g/mol
LogP2.94
Rot. Bonds5

About (2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 174235978) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is (2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID174235978
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCSC12CC3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C19H29N3OS/c1-2-24-19-9-14-6-15(10-19)8-18(7-14,13-19)21-12-17(23)22-5-3-4-16(22)11-20/h14-16,21H,2-10,12-13H2,1H3/t14-,15?,16-,18?,19?/m0/s1
InChIKeyAQASJPFLCBPQJE-VRUVJBSNSA-N
XLogP2.94
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-[(3-ethylsulfanyl-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 175972282
2-cyano-1-[2-[[3-(sulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 73004552
(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 11517119
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
CID 11526482
1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 143174590
1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11495120
(2S)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2-carbonitrile
CID 24853327
(2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 87450478
N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
CID 54673343
(2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 175969771
N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide
CID 70829805
(2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile
CID 25070086

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 174235978) is (2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is CCSC12CC3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2.
What is the InChIKey of (2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is AQASJPFLCBPQJE-VRUVJBSNSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-2-24-19-9-14-6-15(10-19)8-18(7-14,13-19)21-12-17(23)22-5-3-4-16(22)11-20/h14-16,21H,2-10,12-13H2,1H3/t14-,15?,16-,18?,19?/m0/s1.
What are the key properties of (2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 347.53 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 174235978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).