(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide

C29H42FN5O4 — CID 167424960

IUPAC(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
SMILESC[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](NC(=O)C3(F)CCC3)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)[C@H]21
InChIInChI=1S/C29H42FN5O4/c1-16-7-8-17(2)21-20(16)15-35(22(21)25(37)33-19(14-31)13-18-9-12-32-24(18)36)26(38)23(28(3,4)5)34-27(39)29(30)10-6-11-29/h7-8,16-23H,6,9-13,15H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1
InChIKeyYUFFPAAIVQJEGE-QHKUYLHMSA-N
MW543.68 g/mol
LogP2.23
Rot. Bonds7

About (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide

(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (PubChem CID 167424960) has the molecular formula C29H42FN5O4 and a molecular weight of 543.68 g/mol. Its IUPAC name is (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
PubChem CID167424960
Molecular FormulaC29H42FN5O4
Molecular Weight543.68 g/mol
Exact Mass543.32
IUPAC Name(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
SMILESC[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](NC(=O)C3(F)CCC3)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)[C@H]21
InChIInChI=1S/C29H42FN5O4/c1-16-7-8-17(2)21-20(16)15-35(22(21)25(37)33-19(14-31)13-18-9-12-32-24(18)36)26(38)23(28(3,4)5)34-27(39)29(30)10-6-11-29/h7-8,16-23H,6,9-13,15H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1
InChIKeyYUFFPAAIVQJEGE-QHKUYLHMSA-N
XLogP2.23
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide with MolForge

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Related Compounds

Synthesis of N-((3S, 15S, 18aS, 19aR, 19bS, Z)-3-cyano-19,19-dimethyl-1,6,16-trioxo-1,3,4,5,6,7,8,9,10,13,14,15,16,18,18a,19,19a,19b-octadec ahydro-2H-cyclopropane[3,4]pyrrole[1,2-a][1,4,9]triazacyclooctadecene-15-yl)-2,2,2-trifluoroaceta mide
CID 172181032
N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide
CID 172675529
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466314
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466383
3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424829
(1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167424857
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(2-fluoro-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424909
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424910
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2-fluoro-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424977
(1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
CID 167424979
(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425055
tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167425079

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?
The IUPAC name of (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (CID 167424960) is (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide.
What is the SMILES notation for (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?
The canonical SMILES for (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide is C[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](NC(=O)C3(F)CCC3)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)[C@H]21.
What is the InChIKey of (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?
The InChIKey is YUFFPAAIVQJEGE-QHKUYLHMSA-N. The full InChI is InChI=1S/C29H42FN5O4/c1-16-7-8-17(2)21-20(16)15-35(22(21)25(37)33-19(14-31)13-18-9-12-32-24(18)36)26(38)23(28(3,4)5)34-27(39)29(30)10-6-11-29/h7-8,16-23H,6,9-13,15H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1.
What are the key properties of (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?
(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide is sourced from PubChem (CID 167424960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).