tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate

C28H36FN5O5S — CID 159320922

IUPACtert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(CC(=O)OC(C)(C)C)C(C)(C)[S@@]4(=O)=NCCC[C@H]34)n2)cn1
InChIInChI=1S/C28H36FN5O5S/c1-26(2,3)39-24(36)14-21-27(4,5)40(37)22(9-8-12-32-40)28(6,34-21)25-18(29)11-10-17(33-25)13-20(35)19-15-31-23(38-7)16-30-19/h10-11,15-16,22H,8-9,12-14H2,1-7H3/t22-,28+,40-/m1/s1
InChIKeyFLVRSUPXLOGTJD-WMXZFOOUSA-N
MW573.69 g/mol
LogP4.26
Rot. Bonds7

About tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate

tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate (PubChem CID 159320922) has the molecular formula C28H36FN5O5S and a molecular weight of 573.69 g/mol. Its IUPAC name is tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
PubChem CID159320922
Molecular FormulaC28H36FN5O5S
Molecular Weight573.69 g/mol
Exact Mass573.24
IUPAC Nametert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(CC(=O)OC(C)(C)C)C(C)(C)[S@@]4(=O)=NCCC[C@H]34)n2)cn1
InChIInChI=1S/C28H36FN5O5S/c1-26(2,3)39-24(36)14-21-27(4,5)40(37)22(9-8-12-32-40)28(6,34-21)25-18(29)11-10-17(33-25)13-20(35)19-15-31-23(38-7)16-30-19/h10-11,15-16,22H,8-9,12-14H2,1-7H3/t22-,28+,40-/m1/s1
InChIKeyFLVRSUPXLOGTJD-WMXZFOOUSA-N
XLogP4.26
TPSA133.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[(1S,6R,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 157213285
tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
CID 160650009
tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
CID 158652419
2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 160581693
tert-butyl N-[(1S,6R,7R)-7-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate
CID 121278529
2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate
CID 161089970
6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
CID 160934987
2-[6-[(1S,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-1-(3-chloro-5-fluoro-2-pyridinyl)ethanone
CID 148536631
N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
CID 121278428
2-[6-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-5-fluoro-2-pyridinyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 158895356
N-[6-[(1S,5R,6R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-(difluoromethoxy)pyrazine-2-carboxamide
CID 121278481
2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one
CID 159861087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate (CID 159320922) is tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate is COc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(CC(=O)OC(C)(C)C)C(C)(C)[S@@]4(=O)=NCCC[C@H]34)n2)cn1.
What is the InChIKey of tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?
The InChIKey is FLVRSUPXLOGTJD-WMXZFOOUSA-N. The full InChI is InChI=1S/C28H36FN5O5S/c1-26(2,3)39-24(36)14-21-27(4,5)40(37)22(9-8-12-32-40)28(6,34-21)25-18(29)11-10-17(33-25)13-20(35)19-15-31-23(38-7)16-30-19/h10-11,15-16,22H,8-9,12-14H2,1-7H3/t22-,28+,40-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?
tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate has a molecular weight of 573.69 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate is sourced from PubChem (CID 159320922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).