(2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H22N6O5S — CID 22791886

About (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22791886) has the molecular formula C14H22N6O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 22791886
• Molecular Formula: C14H22N6O5S
• Molecular Weight: 386.43 g/mol
• Exact Mass: 386.14
• IUPAC Name: (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(N=C(N)N)C(=O)NCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
• InChI: InChI=1S/C14H22N6O5S/c1-5(18-13(15)16)9(22)17-4-6(21)19-7-10(23)20-8(12(24)25)14(2,3)26-11(7)20/h5,7-8,11H,4H2,1-3H3,(H,17,22)(H,19,21)(H,24,25)(H4,15,16,18)/t5?,7-,8+,11-/m1/s1
• InChIKey: HGALWXSIERLSRT-WFMQWDSQSA-N
• XLogP: -2.60
• TPSA: 180.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.43
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22791886) is (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(N=C(N)N)C(=O)NCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is HGALWXSIERLSRT-WFMQWDSQSA-N. The full InChI is InChI=1S/C14H22N6O5S/c1-5(18-13(15)16)9(22)17-4-6(21)19-7-10(23)20-8(12(24)25)14(2,3)26-11(7)20/h5,7-8,11H,4H2,1-3H3,(H,17,22)(H,19,21)(H,24,25)(H4,15,16,18)/t5?,7-,8+,11-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of -2.60, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22791886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).