[(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C17H20F3N5O7S — CID 145418784

IUPAC[(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN[C@@H](CC(=O)NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H20F3N5O7S/c18-11-6-13(20)12(19)4-8(11)3-9(21)5-15(26)22-23-16(27)14-2-1-10-7-24(14)17(28)25(10)32-33(29,30)31/h4,6,9-10,14H,1-3,5,7,21H2,(H,22,26)(H,23,27)(H,29,30,31)/t9-,10?,14+/m1/s1
InChIKeyPOAOYMZBDVOHLW-YMNNPKDXSA-N
MW495.44 g/mol
LogP-0.49
Rot. Bonds7

About [(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 145418784) has the molecular formula C17H20F3N5O7S and a molecular weight of 495.44 g/mol. Its IUPAC name is [(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID145418784
Molecular FormulaC17H20F3N5O7S
Molecular Weight495.44 g/mol
Exact Mass495.10
IUPAC Name[(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN[C@@H](CC(=O)NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H20F3N5O7S/c18-11-6-13(20)12(19)4-8(11)3-9(21)5-15(26)22-23-16(27)14-2-1-10-7-24(14)17(28)25(10)32-33(29,30)31/h4,6,9-10,14H,1-3,5,7,21H2,(H,22,26)(H,23,27)(H,29,30,31)/t9-,10?,14+/m1/s1
InChIKeyPOAOYMZBDVOHLW-YMNNPKDXSA-N
XLogP-0.49
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 89765151
[(2S,5R)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 2,2,2-trifluoroacetate
CID 89765153
[(2S,5S)-2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90423154
[2-(Benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123883051
[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-(hydrazinecarbonyl)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 132234219
[(2S,5R)-2-[[[2-(4-amino-2-fluorophenyl)acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140288047
[(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 161344432
[2-[(1-Amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 21942048
[(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 66870699
[(2R,5S)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 66870700
[(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724611
[2-[[(2-Amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78107336

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 145418784) is [(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N[C@@H](CC(=O)NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of [(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is POAOYMZBDVOHLW-YMNNPKDXSA-N. The full InChI is InChI=1S/C17H20F3N5O7S/c18-11-6-13(20)12(19)4-8(11)3-9(21)5-15(26)22-23-16(27)14-2-1-10-7-24(14)17(28)25(10)32-33(29,30)31/h4,6,9-10,14H,1-3,5,7,21H2,(H,22,26)(H,23,27)(H,29,30,31)/t9-,10?,14+/m1/s1.
What are the key properties of [(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 495.44 g/mol, XLogP of -0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 145418784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).