(2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H28N4O — CID 11588381

IUPAC(2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@@H]1CC[C@H](CN2Cc3ccccc3C2)C1
InChIInChI=1S/C21H28N4O/c22-11-20-6-3-9-25(20)21(26)12-23-19-8-7-16(10-19)13-24-14-17-4-1-2-5-18(17)15-24/h1-2,4-5,16,19-20,23H,3,6-10,12-15H2/t16-,19+,20-/m0/s1
InChIKeyPPGDORKIIFXPNU-DBVUQKKJSA-N
MW352.48 g/mol
LogP2.28
Rot. Bonds5

About (2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11588381) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11588381
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@@H]1CC[C@H](CN2Cc3ccccc3C2)C1
InChIInChI=1S/C21H28N4O/c22-11-20-6-3-9-25(20)21(26)12-23-19-8-7-16(10-19)13-24-14-17-4-1-2-5-18(17)15-24/h1-2,4-5,16,19-20,23H,3,6-10,12-15H2/t16-,19+,20-/m0/s1
InChIKeyPPGDORKIIFXPNU-DBVUQKKJSA-N
XLogP2.28
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

1-[[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]cyclopentyl]methyl]pyrrole-2-carbonitrile
CID 18453339
1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 21109971
N-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]benzamide
CID 11667534
1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea
CID 11717646
1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile
CID 68830071
molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride
CID 164588371
(2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 58845501
6-[[(3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methylamino]pyridine-3-carbonitrile
CID 69483338
N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
CID 70120599
N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11655491
(2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 58885101
trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide
CID 68829649

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11588381) is (2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CN[C@@H]1CC[C@H](CN2Cc3ccccc3C2)C1.
What is the InChIKey of (2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is PPGDORKIIFXPNU-DBVUQKKJSA-N. The full InChI is InChI=1S/C21H28N4O/c22-11-20-6-3-9-25(20)21(26)12-23-19-8-7-16(10-19)13-24-14-17-4-1-2-5-18(17)15-24/h1-2,4-5,16,19-20,23H,3,6-10,12-15H2/t16-,19+,20-/m0/s1.
What are the key properties of (2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 352.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11588381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).