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

C29H38FN5O4 — CID 167425178

IUPAC(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
SMILESC#CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H]2[C@H]([C@H](C)C=C[C@@H]2C)[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C29H38FN5O4/c1-6-28(4,5)23(34-27(39)29(30)10-11-29)26(38)35-15-20-16(2)7-8-17(3)21(20)22(35)25(37)33-19(14-31)13-18-9-12-32-24(18)36/h1,7-8,16-23H,9-13,15H2,2-5H3,(H,32,36)(H,33,37)(H,34,39)/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1
InChIKeyDNFJLIKBQKTKJF-QHKUYLHMSA-N
MW539.65 g/mol
LogP1.45
Rot. Bonds8

About (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-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-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (PubChem CID 167425178) has the molecular formula C29H38FN5O4 and a molecular weight of 539.65 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-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-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-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
PubChem CID167425178
Molecular FormulaC29H38FN5O4
Molecular Weight539.65 g/mol
Exact Mass539.29
IUPAC Name(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
SMILESC#CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H]2[C@H]([C@H](C)C=C[C@@H]2C)[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C29H38FN5O4/c1-6-28(4,5)23(34-27(39)29(30)10-11-29)26(38)35-15-20-16(2)7-8-17(3)21(20)22(35)25(37)33-19(14-31)13-18-9-12-32-24(18)36/h1,7-8,16-23H,9-13,15H2,2-5H3,(H,32,36)(H,33,37)(H,34,39)/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1
InChIKeyDNFJLIKBQKTKJF-QHKUYLHMSA-N
XLogP1.45
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-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
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424854
(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
(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
(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
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424984
(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
(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425104
(1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
CID 167425126
(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425172
(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425174

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-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-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-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (CID 167425178) is (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-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-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-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-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide is C#CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H]2[C@H]([C@H](C)C=C[C@@H]2C)[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
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-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?
The InChIKey is DNFJLIKBQKTKJF-QHKUYLHMSA-N. The full InChI is InChI=1S/C29H38FN5O4/c1-6-28(4,5)23(34-27(39)29(30)10-11-29)26(38)35-15-20-16(2)7-8-17(3)21(20)22(35)25(37)33-19(14-31)13-18-9-12-32-24(18)36/h1,7-8,16-23H,9-13,15H2,2-5H3,(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-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-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-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide has a molecular weight of 539.65 g/mol, XLogP of 1.45, 8 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-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide is sourced from PubChem (CID 167425178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).