tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C36H43FN6O5S — CID 167308712

IUPACtert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(=O)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C36H43FN6O5S/c1-23-32(41-34(46)48-35(2,3)4)36(22-47-23)12-16-43(17-13-36)30-20-39-31(21-38-30)49-27-7-5-6-25(19-27)40-33(45)24-8-9-29(28(37)18-24)42-14-10-26(44)11-15-42/h5-9,18-21,23,32H,10-17,22H2,1-4H3,(H,40,45)(H,41,46)/t23-,32+/m0/s1
InChIKeyKDVZAHJOUILRKM-JPQMRUPTSA-N
MW690.84 g/mol
LogP6.09
Rot. Bonds7

About tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 167308712) has the molecular formula C36H43FN6O5S and a molecular weight of 690.84 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID167308712
Molecular FormulaC36H43FN6O5S
Molecular Weight690.84 g/mol
Exact Mass690.30
IUPAC Nametert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(=O)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C36H43FN6O5S/c1-23-32(41-34(46)48-35(2,3)4)36(22-47-23)12-16-43(17-13-36)30-20-39-31(21-38-30)49-27-7-5-6-25(19-27)40-33(45)24-8-9-29(28(37)18-24)42-14-10-26(44)11-15-42/h5-9,18-21,23,32H,10-17,22H2,1-4H3,(H,40,45)(H,41,46)/t23-,32+/m0/s1
InChIKeyKDVZAHJOUILRKM-JPQMRUPTSA-N
XLogP6.09
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 167308712) is tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(=O)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is KDVZAHJOUILRKM-JPQMRUPTSA-N. The full InChI is InChI=1S/C36H43FN6O5S/c1-23-32(41-34(46)48-35(2,3)4)36(22-47-23)12-16-43(17-13-36)30-20-39-31(21-38-30)49-27-7-5-6-25(19-27)40-33(45)24-8-9-29(28(37)18-24)42-14-10-26(44)11-15-42/h5-9,18-21,23,32H,10-17,22H2,1-4H3,(H,40,45)(H,41,46)/t23-,32+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 690.84 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 167308712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).