(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

C26H45N5O4 — CID 143839238

IUPAC(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
SMILESCC(=O)O.CC1CCCCC1.CN(C)C(=O)N1C[C@H]2CC(NCC(=O)N3CCCC3C#N)C[C@H]2C1
InChIInChI=1S/C17H27N5O2.C7H14.C2H4O2/c1-20(2)17(24)21-10-12-6-14(7-13(12)11-21)19-9-16(23)22-5-3-4-15(22)8-18;1-7-5-3-2-4-6-7;1-2(3)4/h12-15,19H,3-7,9-11H2,1-2H3;7H,2-6H2,1H3;1H3,(H,3,4)/t12-,13+,14?,15?;;
InChIKeyRTIIHYPPJFORIG-YPCNGGAVSA-N
MW491.68 g/mol
LogP3.16
Rot. Bonds3

About (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

(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 (PubChem CID 143839238) has the molecular formula C26H45N5O4 and a molecular weight of 491.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143839238
Molecular FormulaC26H45N5O4
Molecular Weight491.68 g/mol
Exact Mass491.35
IUPAC Name(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
SMILESCC(=O)O.CC1CCCCC1.CN(C)C(=O)N1C[C@H]2CC(NCC(=O)N3CCCC3C#N)C[C@H]2C1
InChIInChI=1S/C17H27N5O2.C7H14.C2H4O2/c1-20(2)17(24)21-10-12-6-14(7-13(12)11-21)19-9-16(23)22-5-3-4-15(22)8-18;1-7-5-3-2-4-6-7;1-2(3)4/h12-15,19H,3-7,9-11H2,1-2H3;7H,2-6H2,1H3;1H3,(H,3,4)/t12-,13+,14?,15?;;
InChIKeyRTIIHYPPJFORIG-YPCNGGAVSA-N
XLogP3.16
TPSA116.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
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
1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 141140317
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
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
4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 70020534
2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid
CID 20754679
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)O.CC1CCCCC1.CN(C)C(=O)N1C[C@H]2CC(NCC(=O)N3CCCC3C#N)C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is RTIIHYPPJFORIG-YPCNGGAVSA-N. The full InChI is InChI=1S/C17H27N5O2.C7H14.C2H4O2/c1-20(2)17(24)21-10-12-6-14(7-13(12)11-21)19-9-16(23)22-5-3-4-15(22)8-18;1-7-5-3-2-4-6-7;1-2(3)4/h12-15,19H,3-7,9-11H2,1-2H3;7H,2-6H2,1H3;1H3,(H,3,4)/t12-,13+,14?,15?;;.
What are the key properties of (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?
(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 has a molecular weight of 491.68 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143839238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).