(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

C26H39F2N5O5 — CID 167425104

IUPAC(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
SMILESC[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)F)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)[C@H]21
InChIInChI=1S/C26H39F2N5O5/c1-12-6-7-13(2)17-15(12)11-33(25(38)19(26(3,4)5)32-24(37)20(27)28)18(17)23(36)31-16(21(29)34)10-14-8-9-30-22(14)35/h6-7,12-20H,8-11H2,1-5H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t12-,13+,14-,15+,16-,17-,18-,19+/m0/s1
InChIKeyCNWMJYVNELOMKB-CNDKDYJWSA-N
MW539.62 g/mol
LogP0.56
Rot. Bonds8

About (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

(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 (PubChem CID 167425104) has the molecular formula C26H39F2N5O5 and a molecular weight of 539.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167425104
Molecular FormulaC26H39F2N5O5
Molecular Weight539.62 g/mol
Exact Mass539.29
IUPAC Name(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
SMILESC[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)F)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)[C@H]21
InChIInChI=1S/C26H39F2N5O5/c1-12-6-7-13(2)17-15(12)11-33(25(38)19(26(3,4)5)32-24(37)20(27)28)18(17)23(36)31-16(21(29)34)10-14-8-9-30-22(14)35/h6-7,12-20H,8-11H2,1-5H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t12-,13+,14-,15+,16-,17-,18-,19+/m0/s1
InChIKeyCNWMJYVNELOMKB-CNDKDYJWSA-N
XLogP0.56
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166625067
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,5S)-N-[(E,2S)-5-amino-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178298305
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(Z,2S)-4-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178301863
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide
CID 143012140
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166156946
(2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
CID 166157081
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
CID 166157183
(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157276
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466368
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466401

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)F)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)[C@H]21.
What is the InChIKey of (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?
The InChIKey is CNWMJYVNELOMKB-CNDKDYJWSA-N. The full InChI is InChI=1S/C26H39F2N5O5/c1-12-6-7-13(2)17-15(12)11-33(25(38)19(26(3,4)5)32-24(37)20(27)28)18(17)23(36)31-16(21(29)34)10-14-8-9-30-22(14)35/h6-7,12-20H,8-11H2,1-5H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t12-,13+,14-,15+,16-,17-,18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.62 g/mol, XLogP of 0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167425104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).