(1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C14H16N5O7S+ — CID 87277061

IUPAC(1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESNC(=O)c1cc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1C(N)=O
InChIInChI=1S/C14H15N5O7S/c15-12(21)7-1-3-17(5-8(7)13(16)22)6-10(20)18-4-2-9-11(18)14(23)19(9)27(24,25)26/h1,3,5,9,11H,2,4,6H2,(H4-,15,16,21,22,24,25,26)/p+1/t9-,11+/m1/s1
InChIKeyFEUGOVASQMPDPE-KOLCDFICSA-O
MW398.38 g/mol
LogP-3.21
Rot. Bonds5

About (1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 87277061) has the molecular formula C14H16N5O7S+ and a molecular weight of 398.38 g/mol. Its IUPAC name is (1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID87277061
Molecular FormulaC14H16N5O7S+
Molecular Weight398.38 g/mol
Exact Mass398.08
IUPAC Name(1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESNC(=O)c1cc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1C(N)=O
InChIInChI=1S/C14H15N5O7S/c15-12(21)7-1-3-17(5-8(7)13(16)22)6-10(20)18-4-2-9-11(18)14(23)19(9)27(24,25)26/h1,3,5,9,11H,2,4,6H2,(H4-,15,16,21,22,24,25,26)/p+1/t9-,11+/m1/s1
InChIKeyFEUGOVASQMPDPE-KOLCDFICSA-O
XLogP-3.21
TPSA185.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 5-3.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid 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 (1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 87277061) is (1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is NC(=O)c1cc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1C(N)=O.
What is the InChIKey of (1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is FEUGOVASQMPDPE-KOLCDFICSA-O. The full InChI is InChI=1S/C14H15N5O7S/c15-12(21)7-1-3-17(5-8(7)13(16)22)6-10(20)18-4-2-9-11(18)14(23)19(9)27(24,25)26/h1,3,5,9,11H,2,4,6H2,(H4-,15,16,21,22,24,25,26)/p+1/t9-,11+/m1/s1.
What are the key properties of (1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 398.38 g/mol, XLogP of -3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 87277061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).