tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C27H36F2N4O6S — CID 118885067

IUPACtert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(N)cc(F)c2F)C2C[C@]2(C(=O)N2CCOCC2)S1
InChIInChI=1S/C27H36F2N4O6S/c1-24(2,3)38-22(35)33(23(36)39-25(4,5)6)21-31-26(7,16-12-15(30)13-17(28)19(16)29)18-14-27(18,40-21)20(34)32-8-10-37-11-9-32/h12-13,18H,8-11,14,30H2,1-7H3/t18?,26-,27+/m1/s1
InChIKeyYYRIZLQEEDEZBZ-RUNNDHCJSA-N
MW582.67 g/mol
LogP4.65
Rot. Bonds2

About tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118885067) has the molecular formula C27H36F2N4O6S and a molecular weight of 582.67 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID118885067
Molecular FormulaC27H36F2N4O6S
Molecular Weight582.67 g/mol
Exact Mass582.23
IUPAC Nametert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(N)cc(F)c2F)C2C[C@]2(C(=O)N2CCOCC2)S1
InChIInChI=1S/C27H36F2N4O6S/c1-24(2,3)38-22(35)33(23(36)39-25(4,5)6)21-31-26(7,16-12-15(30)13-17(28)19(16)29)18-14-27(18,40-21)20(34)32-8-10-37-11-9-32/h12-13,18H,8-11,14,30H2,1-7H3/t18?,26-,27+/m1/s1
InChIKeyYYRIZLQEEDEZBZ-RUNNDHCJSA-N
XLogP4.65
TPSA123.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118885067) is tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(N)cc(F)c2F)C2C[C@]2(C(=O)N2CCOCC2)S1.
What is the InChIKey of tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is YYRIZLQEEDEZBZ-RUNNDHCJSA-N. The full InChI is InChI=1S/C27H36F2N4O6S/c1-24(2,3)38-22(35)33(23(36)39-25(4,5)6)21-31-26(7,16-12-15(30)13-17(28)19(16)29)18-14-27(18,40-21)20(34)32-8-10-37-11-9-32/h12-13,18H,8-11,14,30H2,1-7H3/t18?,26-,27+/m1/s1.
What are the key properties of tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 582.67 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5S)-5-(5-amino-2,3-difluorophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118885067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).