methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate

C28H31F2NO6S — CID 146593335

IUPACmethyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)[C@]1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C[C@]2(O)CC21
InChIInChI=1S/C28H31F2NO6S/c1-16-9-10-23(18-7-5-4-6-8-18)38(35,36)31(16)14-19-11-22(30)20(12-21(19)29)28(15-27(34)13-24(27)28)25(32)17(2)26(33)37-3/h4-8,11-12,16-17,23-24,34H,9-10,13-15H2,1-3H3/t16-,17?,23+,24?,27+,28-/m0/s1
InChIKeyNJEIAGGJXBNQKK-VUITZXLDSA-N
MW547.62 g/mol
LogP3.79
Rot. Bonds7

About methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate

methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate (PubChem CID 146593335) has the molecular formula C28H31F2NO6S and a molecular weight of 547.62 g/mol. Its IUPAC name is methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate
PubChem CID146593335
Molecular FormulaC28H31F2NO6S
Molecular Weight547.62 g/mol
Exact Mass547.18
IUPAC Namemethyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)[C@]1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C[C@]2(O)CC21
InChIInChI=1S/C28H31F2NO6S/c1-16-9-10-23(18-7-5-4-6-8-18)38(35,36)31(16)14-19-11-22(30)20(12-21(19)29)28(15-27(34)13-24(27)28)25(32)17(2)26(33)37-3/h4-8,11-12,16-17,23-24,34H,9-10,13-15H2,1-3H3/t16-,17?,23+,24?,27+,28-/m0/s1
InChIKeyNJEIAGGJXBNQKK-VUITZXLDSA-N
XLogP3.79
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate?
The IUPAC name of methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate (CID 146593335) is methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate is COC(=O)C(C)C(=O)[C@]1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C[C@]2(O)CC21.
What is the InChIKey of methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate?
The InChIKey is NJEIAGGJXBNQKK-VUITZXLDSA-N. The full InChI is InChI=1S/C28H31F2NO6S/c1-16-9-10-23(18-7-5-4-6-8-18)38(35,36)31(16)14-19-11-22(30)20(12-21(19)29)28(15-27(34)13-24(27)28)25(32)17(2)26(33)37-3/h4-8,11-12,16-17,23-24,34H,9-10,13-15H2,1-3H3/t16-,17?,23+,24?,27+,28-/m0/s1.
What are the key properties of methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate?
methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate has a molecular weight of 547.62 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,4R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxy-2-bicyclo[2.1.0]pentanyl]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 146593335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).