tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate

C29H36F2N4O6S — CID 121284268

IUPACtert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
SMILESCOc1ncccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)[C@]3(CC(N)=O)CC(F)(F)[C@H]2C)nc1
InChIInChI=1S/C29H36F2N4O6S/c1-17-21(12-11-20-10-9-19(15-34-20)22-8-7-13-33-25(22)40-6)24-18(2)35(26(37)41-27(3,4)5)42(38,39)28(24,14-23(32)36)16-29(17,30)31/h7-13,15,17-18,21,24H,14,16H2,1-6H3,(H2,32,36)/b12-11+/t17-,18+,21-,24-,28+/m0/s1
InChIKeyGKCUEKMGFKBAIY-LJTIFHRTSA-N
MW606.69 g/mol
LogP4.66
Rot. Bonds6

About tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate

tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate (PubChem CID 121284268) has the molecular formula C29H36F2N4O6S and a molecular weight of 606.69 g/mol. Its IUPAC name is tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
PubChem CID121284268
Molecular FormulaC29H36F2N4O6S
Molecular Weight606.69 g/mol
Exact Mass606.23
IUPAC Nametert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
SMILESCOc1ncccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)[C@]3(CC(N)=O)CC(F)(F)[C@H]2C)nc1
InChIInChI=1S/C29H36F2N4O6S/c1-17-21(12-11-20-10-9-19(15-34-20)22-8-7-13-33-25(22)40-6)24-18(2)35(26(37)41-27(3,4)5)42(38,39)28(24,14-23(32)36)16-29(17,30)31/h7-13,15,17-18,21,24H,14,16H2,1-6H3,(H2,32,36)/b12-11+/t17-,18+,21-,24-,28+/m0/s1
InChIKeyGKCUEKMGFKBAIY-LJTIFHRTSA-N
XLogP4.66
TPSA141.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.69
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
CID 145063198
(3R,3aR,4S,5S,7aR)-3-tert-butyl-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-4,5,7,7a-tetrahydro-3aH-1,2-benzothiazole-2-carboxylic acid
CID 121284278
2-[(3R,3aR,4S,5S,7aR)-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-6,6-difluoro-3,5-dimethyl-1,1-dioxo-2,3,3a,4,5,7-hexahydro-1,2-benzothiazol-7a-yl]acetic acid
CID 121284279
(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione
CID 130206715
(1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol
CID 121290937
1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea
CID 121335529
(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 121335514
2-[6-[(E)-2-[(3R,4R,7aS)-6,6-difluoro-3,5-dimethyl-7a-(1,3-oxazol-4-ylmethylamino)-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 127053974
2-[6-[2-[(3R,3aS,4R,5S,7aR)-7a-(3-tert-butyl-1H-pyrazol-5-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 154056578
methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
CID 121475775
tert-butyl (3R)-3-[[4-[5-(2-ethoxy-3-pyridinyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 156793091
tert-butyl 1-[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyridin-5-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 167436683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate?
The IUPAC name of tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate (CID 121284268) is tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate?
The canonical SMILES for tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate is COc1ncccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)[C@]3(CC(N)=O)CC(F)(F)[C@H]2C)nc1.
What is the InChIKey of tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate?
The InChIKey is GKCUEKMGFKBAIY-LJTIFHRTSA-N. The full InChI is InChI=1S/C29H36F2N4O6S/c1-17-21(12-11-20-10-9-19(15-34-20)22-8-7-13-33-25(22)40-6)24-18(2)35(26(37)41-27(3,4)5)42(38,39)28(24,14-23(32)36)16-29(17,30)31/h7-13,15,17-18,21,24H,14,16H2,1-6H3,(H2,32,36)/b12-11+/t17-,18+,21-,24-,28+/m0/s1.
What are the key properties of tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate?
tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate has a molecular weight of 606.69 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate is sourced from PubChem (CID 121284268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).