5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid

C28H45N5O8 — CID 68625868

IUPAC5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid
SMILESCN(C)C(=O)N1CC2CC(CC3CCCCC3)(NCC(=O)N3CCCC3C#N)CC2C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H39N5O2.C4H6O6/c1-27(2)23(31)28-16-19-12-24(13-20(19)17-28,11-18-7-4-3-5-8-18)26-15-22(30)29-10-6-9-21(29)14-25;5-1(3(7)8)2(6)4(9)10/h18-21,26H,3-13,15-17H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyPHEGLKCIHHSLSS-UHFFFAOYSA-N
MW579.70 g/mol
LogP0.70
Rot. Bonds8

About 5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid

5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid (PubChem CID 68625868) has the molecular formula C28H45N5O8 and a molecular weight of 579.70 g/mol. Its IUPAC name is 5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid
PubChem CID68625868
Molecular FormulaC28H45N5O8
Molecular Weight579.70 g/mol
Exact Mass579.33
IUPAC Name5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid
SMILESCN(C)C(=O)N1CC2CC(CC3CCCCC3)(NCC(=O)N3CCCC3C#N)CC2C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H39N5O2.C4H6O6/c1-27(2)23(31)28-16-19-12-24(13-20(19)17-28,11-18-7-4-3-5-8-18)26-15-22(30)29-10-6-9-21(29)14-25;5-1(3(7)8)2(6)4(9)10/h18-21,26H,3-13,15-17H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyPHEGLKCIHHSLSS-UHFFFAOYSA-N
XLogP0.70
TPSA194.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-cyclopentyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 68775041
5-amino-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid;5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 161235100
(3aR,6aS)-5-benzyl-5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid
CID 161414519
(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
1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 85349252
(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
(3aR,6aS)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;(3aS,6aR)-5-cyano-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aS,6aR)-5-cyano-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;(3aR,6aS)-2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid;(3aS,6aR)-5-ethyl-N,N-dimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-ethyl-5-formyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid
CID 158320327
(2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile
CID 142851419
1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 123652810
(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 11517119
4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 70020534
1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 67440944

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of 5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid (CID 68625868) is 5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid is CN(C)C(=O)N1CC2CC(CC3CCCCC3)(NCC(=O)N3CCCC3C#N)CC2C1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid?
The InChIKey is PHEGLKCIHHSLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.C4H6O6/c1-27(2)23(31)28-16-19-12-24(13-20(19)17-28,11-18-7-4-3-5-8-18)26-15-22(30)29-10-6-9-21(29)14-25;5-1(3(7)8)2(6)4(9)10/h18-21,26H,3-13,15-17H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid?
5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid has a molecular weight of 579.70 g/mol, XLogP of 0.70, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 68625868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).