(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

C28H39N5O8 — CID 161414519

IUPAC(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
SMILESO=C(O)C(O)C(O)C(=O)O.[C-]#[N+][C@@H]1CCCN1C(=O)CNC1(Cc2ccccc2)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1
InChIInChI=1S/C24H33N5O2.C4H6O6/c1-25-21-10-7-11-29(21)22(30)15-26-24(12-18-8-5-4-6-9-18)13-19-16-28(17-20(19)14-24)23(31)27(2)3;5-1(3(7)8)2(6)4(9)10/h4-6,8-9,19-21,26H,7,10-17H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-,24?;/m0./s1
InChIKeyRVFRLFIPQUMYFX-FDIZQDIASA-N
MW573.65 g/mol
LogP0.33
Rot. Bonds8

About (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

(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 (PubChem CID 161414519) has the molecular formula C28H39N5O8 and a molecular weight of 573.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161414519
Molecular FormulaC28H39N5O8
Molecular Weight573.65 g/mol
Exact Mass573.28
IUPAC Name(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
SMILESO=C(O)C(O)C(O)C(=O)O.[C-]#[N+][C@@H]1CCCN1C(=O)CNC1(Cc2ccccc2)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1
InChIInChI=1S/C24H33N5O2.C4H6O6/c1-25-21-10-7-11-29(21)22(30)15-26-24(12-18-8-5-4-6-9-18)13-19-16-28(17-20(19)14-24)23(31)27(2)3;5-1(3(7)8)2(6)4(9)10/h4-6,8-9,19-21,26H,7,10-17H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-,24?;/m0./s1
InChIKeyRVFRLFIPQUMYFX-FDIZQDIASA-N
XLogP0.33
TPSA175.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-[3-(N-methylanilino)propylamino]ethanone;dihydrochloride
CID 160837655
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-[(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
[(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 11998064
(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
(3S)-3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
CID 97196453
(2R)-2-[[(3S)-1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 97324277
(3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 158251311
2-[[1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75469157
N,N-dimethyl-1-(3-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 86866237
(3S,4S)-1-benzyl-N,4-dimethylpiperidin-3-amine;2,3-dihydroxybutanedioic acid
CID 175597932
3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid
CID 79396709

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(O)C(O)C(=O)O.[C-]#[N+][C@@H]1CCCN1C(=O)CNC1(Cc2ccccc2)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is RVFRLFIPQUMYFX-FDIZQDIASA-N. The full InChI is InChI=1S/C24H33N5O2.C4H6O6/c1-25-21-10-7-11-29(21)22(30)15-26-24(12-18-8-5-4-6-9-18)13-19-16-28(17-20(19)14-24)23(31)27(2)3;5-1(3(7)8)2(6)4(9)10/h4-6,8-9,19-21,26H,7,10-17H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-,24?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 573.65 g/mol, XLogP of 0.33, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161414519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).