tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate

C36H49N7O5S — CID 168833864

IUPACtert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate
SMILESC[C@H](Oc1cc(OC2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)cc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1)[C@@H]1CCCN1C
InChIInChI=1S/C36H49N7O5S/c1-20-15-23(16-21(2)43(20)34(44)47-35(4,5)6)46-24-17-26(39-29(18-24)45-22(3)27-11-10-14-42(27)8)32-40-33(48-41-32)36(7)13-9-12-28-30(36)25(19-37)31(38)49-28/h17-18,20-23,27H,9-16,38H2,1-8H3/t20-,21-,22+,27+,36+/m1/s1
InChIKeyZDFMDYUETSVIPP-AELNACNPSA-N
MW691.90 g/mol
LogP6.71
Rot. Bonds7

About tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate

tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 168833864) has the molecular formula C36H49N7O5S and a molecular weight of 691.90 g/mol. Its IUPAC name is tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate
PubChem CID168833864
Molecular FormulaC36H49N7O5S
Molecular Weight691.90 g/mol
Exact Mass691.35
IUPAC Nametert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate
SMILESC[C@H](Oc1cc(OC2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)cc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1)[C@@H]1CCCN1C
InChIInChI=1S/C36H49N7O5S/c1-20-15-23(16-21(2)43(20)34(44)47-35(4,5)6)46-24-17-26(39-29(18-24)45-22(3)27-11-10-14-42(27)8)32-40-33(48-41-32)36(7)13-9-12-28-30(36)25(19-37)31(38)49-28/h17-18,20-23,27H,9-16,38H2,1-8H3/t20-,21-,22+,27+,36+/m1/s1
InChIKeyZDFMDYUETSVIPP-AELNACNPSA-N
XLogP6.71
TPSA152.86 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.90
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate (CID 168833864) is tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate is C[C@H](Oc1cc(OC2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)cc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1)[C@@H]1CCCN1C.
What is the InChIKey of tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is ZDFMDYUETSVIPP-AELNACNPSA-N. The full InChI is InChI=1S/C36H49N7O5S/c1-20-15-23(16-21(2)43(20)34(44)47-35(4,5)6)46-24-17-26(39-29(18-24)45-22(3)27-11-10-14-42(27)8)32-40-33(48-41-32)36(7)13-9-12-28-30(36)25(19-37)31(38)49-28/h17-18,20-23,27H,9-16,38H2,1-8H3/t20-,21-,22+,27+,36+/m1/s1.
What are the key properties of tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate?
tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 691.90 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 168833864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).