(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride

C83H128ClN21O10 — CID 169425689

IUPAC(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CCCN1C(=O)CN.N#C[C@@H]1CCCN1C(=O)CNC1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.N#C[C@@H]1CCCN1C(=O)CNC1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.N#C[C@@H]1CCCN1C(=O)CNC1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.O=C1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.O=C1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/3C19H29N5O2.C12H18N2O2.C7H11N3O.C7H11NO.ClH/c3*20-10-17-4-3-7-24(17)18(25)11-21-16-8-14-12-23(13-15(14)9-16)19(26)22-5-1-2-6-22;15-11-5-9-7-14(8-10(9)6-11)12(16)13-3-1-2-4-13;8-4-6-2-1-3-10(6)7(11)5-9;9-7-1-5-3-8-4-6(5)2-7;/h3*14-17,21H,1-9,11-13H2;9-10H,1-8H2;6H,1-3,5,9H2;5-6,8H,1-4H2;1H/t3*14-,15+,16?,17-;9-,10+;6-;5-,6+;/m000.0../s1
InChIKeyYIFQMMYFCXKITO-NSSGABMPSA-N
MW1615.53 g/mol
LogP4.23
Rot. Bonds10

About (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride

(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 169425689) has the molecular formula C83H128ClN21O10 and a molecular weight of 1615.53 g/mol. Its IUPAC name is (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride
PubChem CID169425689
Molecular FormulaC83H128ClN21O10
Molecular Weight1615.53 g/mol
Exact Mass1613.98
IUPAC Name(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CCCN1C(=O)CN.N#C[C@@H]1CCCN1C(=O)CNC1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.N#C[C@@H]1CCCN1C(=O)CNC1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.N#C[C@@H]1CCCN1C(=O)CNC1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.O=C1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.O=C1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/3C19H29N5O2.C12H18N2O2.C7H11N3O.C7H11NO.ClH/c3*20-10-17-4-3-7-24(17)18(25)11-21-16-8-14-12-23(13-15(14)9-16)19(26)22-5-1-2-6-22;15-11-5-9-7-14(8-10(9)6-11)12(16)13-3-1-2-4-13;8-4-6-2-1-3-10(6)7(11)5-9;9-7-1-5-3-8-4-6(5)2-7;/h3*14-17,21H,1-9,11-13H2;9-10H,1-8H2;6H,1-3,5,9H2;5-6,8H,1-4H2;1H/t3*14-,15+,16?,17-;9-,10+;6-;5-,6+;/m000.0../s1
InChIKeyYIFQMMYFCXKITO-NSSGABMPSA-N
XLogP4.23
TPSA378.88 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001615.53
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride with MolForge

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Related Compounds

(2S)-1-[2-[[2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 68777223
(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride
CID 160745957
(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride
CID 68627002
(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 68627003
methyl (3aR,6aS)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 24999330
5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride
CID 140558198
1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 141140317
(3aR,6aS)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;acetic acid;methylcyclohexane
CID 143839238
5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-methyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 140558193
(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;acetic acid;toluene
CID 143839255
4-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]piperazine-1-carboxamide
CID 10362981
1-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]pyrrolidine-3-carboxamide
CID 10090880

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride (CID 169425689) is (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride is Cl.N#C[C@@H]1CCCN1C(=O)CN.N#C[C@@H]1CCCN1C(=O)CNC1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.N#C[C@@H]1CCCN1C(=O)CNC1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.N#C[C@@H]1CCCN1C(=O)CNC1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.O=C1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.O=C1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is YIFQMMYFCXKITO-NSSGABMPSA-N. The full InChI is InChI=1S/3C19H29N5O2.C12H18N2O2.C7H11N3O.C7H11NO.ClH/c3*20-10-17-4-3-7-24(17)18(25)11-21-16-8-14-12-23(13-15(14)9-16)19(26)22-5-1-2-6-22;15-11-5-9-7-14(8-10(9)6-11)12(16)13-3-1-2-4-13;8-4-6-2-1-3-10(6)7(11)5-9;9-7-1-5-3-8-4-6(5)2-7;/h3*14-17,21H,1-9,11-13H2;9-10H,1-8H2;6H,1-3,5,9H2;5-6,8H,1-4H2;1H/t3*14-,15+,16?,17-;9-,10+;6-;5-,6+;/m000.0../s1.
What are the key properties of (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride?
(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 1615.53 g/mol, XLogP of 4.23, 10 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 169425689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).