(5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one

C26H31F2N3O4S — CID 134430449

IUPAC(5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NC[C@@H]3CCC(=O)N3)COC2)cc1F
InChIInChI=1S/C26H31F2N3O4S/c1-17-7-9-24(18-5-3-2-4-6-18)36(33,34)31(17)14-19-11-23(28)21(12-22(19)27)26(15-35-16-26)29-13-20-8-10-25(32)30-20/h2-6,11-12,17,20,24,29H,7-10,13-16H2,1H3,(H,30,32)/t17-,20-,24+/m0/s1
InChIKeyGPLKFLAESQAUED-GERBCZOESA-N
MW519.61 g/mol
LogP3.11
Rot. Bonds7

About (5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one

(5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 134430449) has the molecular formula C26H31F2N3O4S and a molecular weight of 519.61 g/mol. Its IUPAC name is (5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one
PubChem CID134430449
Molecular FormulaC26H31F2N3O4S
Molecular Weight519.61 g/mol
Exact Mass519.20
IUPAC Name(5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NC[C@@H]3CCC(=O)N3)COC2)cc1F
InChIInChI=1S/C26H31F2N3O4S/c1-17-7-9-24(18-5-3-2-4-6-18)36(33,34)31(17)14-19-11-23(28)21(12-22(19)27)26(15-35-16-26)29-13-20-8-10-25(32)30-20/h2-6,11-12,17,20,24,29H,7-10,13-16H2,1H3,(H,30,32)/t17-,20-,24+/m0/s1
InChIKeyGPLKFLAESQAUED-GERBCZOESA-N
XLogP3.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one (CID 134430449) is (5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NC[C@@H]3CCC(=O)N3)COC2)cc1F.
What is the InChIKey of (5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is GPLKFLAESQAUED-GERBCZOESA-N. The full InChI is InChI=1S/C26H31F2N3O4S/c1-17-7-9-24(18-5-3-2-4-6-18)36(33,34)31(17)14-19-11-23(28)21(12-22(19)27)26(15-35-16-26)29-13-20-8-10-25(32)30-20/h2-6,11-12,17,20,24,29H,7-10,13-16H2,1H3,(H,30,32)/t17-,20-,24+/m0/s1.
What are the key properties of (5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one?
(5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 519.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 134430449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).