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

C16H20N4O7S — CID 66870699

IUPAC[(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H20N4O7S/c17-14(21)12(8-10-4-2-1-3-5-10)18-15(22)13-7-6-11-9-19(13)16(23)20(11)27-28(24,25)26/h1-5,11-13H,6-9H2,(H2,17,21)(H,18,22)(H,24,25,26)/t11-,12?,13?/m1/s1
InChIKeyPIZOUGRUMMZTOZ-PNESKVBLSA-N
MW412.42 g/mol
LogP-0.80
Rot. Bonds7

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

[(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 66870699) has the molecular formula C16H20N4O7S and a molecular weight of 412.42 g/mol. Its IUPAC name is [(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID66870699
Molecular FormulaC16H20N4O7S
Molecular Weight412.42 g/mol
Exact Mass412.11
IUPAC Name[(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H20N4O7S/c17-14(21)12(8-10-4-2-1-3-5-10)18-15(22)13-7-6-11-9-19(13)16(23)20(11)27-28(24,25)26/h1-5,11-13H,6-9H2,(H2,17,21)(H,18,22)(H,24,25,26)/t11-,12?,13?/m1/s1
InChIKeyPIZOUGRUMMZTOZ-PNESKVBLSA-N
XLogP-0.80
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(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) is [(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)C(Cc1ccccc1)NC(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is PIZOUGRUMMZTOZ-PNESKVBLSA-N. The full InChI is InChI=1S/C16H20N4O7S/c17-14(21)12(8-10-4-2-1-3-5-10)18-15(22)13-7-6-11-9-19(13)16(23)20(11)27-28(24,25)26/h1-5,11-13H,6-9H2,(H2,17,21)(H,18,22)(H,24,25,26)/t11-,12?,13?/m1/s1.
What are the key properties of [(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 412.42 g/mol, XLogP of -0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 66870699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).