6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H25N7O4S — CID 73426017

About 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 73426017) has the molecular formula C18H25N7O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 73426017
• Molecular Formula: C18H25N7O4S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.17
• IUPAC Name: 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: Cc1nn(CNC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(=O)n1CCCn1ccnc1
• InChI: InChI=1S/C18H25N7O4S/c1-11-21-24(17(29)23(11)7-4-6-22-8-5-19-9-22)10-20-12-14(26)25-13(16(27)28)18(2,3)30-15(12)25/h5,8-9,12-13,15,20H,4,6-7,10H2,1-3H3,(H,27,28)
• InChIKey: RYTIGKVMYOGUCT-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 127.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 73426017) is 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1nn(CNC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(=O)n1CCCn1ccnc1.

What is the InChIKey of 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is RYTIGKVMYOGUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O4S/c1-11-21-24(17(29)23(11)7-4-6-22-8-5-19-9-22)10-20-12-14(26)25-13(16(27)28)18(2,3)30-15(12)25/h5,8-9,12-13,15,20H,4,6-7,10H2,1-3H3,(H,27,28).

What are the key properties of 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 435.51 g/mol, XLogP of -0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(3-imidazol-1-ylpropyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 73426017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).