(2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C23H26N4O4S — CID 146705626

About (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 146705626) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 146705626
• Molecular Formula: C23H26N4O4S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.17
• IUPAC Name: (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)SC2[C@H](CC(=O)CN(Cc3ccccn3)Cc3ccccn3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C23H26N4O4S/c1-23(2)19(22(30)31)27-20(29)18(21(27)32-23)11-17(28)14-26(12-15-7-3-5-9-24-15)13-16-8-4-6-10-25-16/h3-10,18-19,21H,11-14H2,1-2H3,(H,30,31)/t18-,19+,21?/m1/s1
• InChIKey: QXRZZCMTQPIILV-QSJYAPKHSA-N
• XLogP: 2.20
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 146705626) is (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2[C@H](CC(=O)CN(Cc3ccccn3)Cc3ccccn3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is QXRZZCMTQPIILV-QSJYAPKHSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-23(2)19(22(30)31)27-20(29)18(21(27)32-23)11-17(28)14-26(12-15-7-3-5-9-24-15)13-16-8-4-6-10-25-16/h3-10,18-19,21H,11-14H2,1-2H3,(H,30,31)/t18-,19+,21?/m1/s1.

What are the key properties of (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 454.55 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-6-[3-[bis(pyridin-2-ylmethyl)amino]-2-oxopropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 146705626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).