(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine

C19H31N5O3S — CID 11517119

IUPAC(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
SMILESCN(C)S(=O)(=O)NC12CC3CC(CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C19H31N5O3S/c1-23(2)28(26,27)22-19-9-14-6-15(10-19)8-18(7-14,13-19)21-12-17(25)24-5-3-4-16(24)11-20/h14-16,21-22H,3-10,12-13H2,1-2H3/t14?,15?,16-,18?,19?/m0/s1
InChIKeyCAOVQCJILMMSGX-YYSDWXCKSA-N
MW409.56 g/mol
LogP0.58
Rot. Bonds6

About (2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine

(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine (PubChem CID 11517119) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is (2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
PubChem CID11517119
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC Name(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
SMILESCN(C)S(=O)(=O)NC12CC3CC(CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C19H31N5O3S/c1-23(2)28(26,27)22-19-9-14-6-15(10-19)8-18(7-14,13-19)21-12-17(25)24-5-3-4-16(24)11-20/h14-16,21-22H,3-10,12-13H2,1-2H3/t14?,15?,16-,18?,19?/m0/s1
InChIKeyCAOVQCJILMMSGX-YYSDWXCKSA-N
XLogP0.58
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-1-[2-[[3-(sulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 73004552
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
CID 11526482
N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
CID 54673343
(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 174235978
(2S)-1-[2-[(3-ethylsulfanyl-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 175972282
3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide
CID 54673519
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]pyridine-3-sulfonamide
CID 70829549
N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide
CID 70829805
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
CID 73022158
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
N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
CID 11952719
(2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 87450478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine?
The IUPAC name of (2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine (CID 11517119) is (2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine.
What is the SMILES notation for (2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine?
The canonical SMILES for (2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine is CN(C)S(=O)(=O)NC12CC3CC(CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2.
What is the InChIKey of (2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine?
The InChIKey is CAOVQCJILMMSGX-YYSDWXCKSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-23(2)28(26,27)22-19-9-14-6-15(10-19)8-18(7-14,13-19)21-12-17(25)24-5-3-4-16(24)11-20/h14-16,21-22H,3-10,12-13H2,1-2H3/t14?,15?,16-,18?,19?/m0/s1.
What are the key properties of (2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine?
(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine has a molecular weight of 409.56 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine is sourced from PubChem (CID 11517119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).