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

C21H24N6O5S — CID 166736421

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

(2S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[3-(2H-triazol-4-yl)propanoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 166736421) has the molecular formula C21H24N6O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is (2S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[3-(2H-triazol-4-yl)propanoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[3-(2H-triazol-4-yl)propanoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 166736421
• Molecular Formula: C21H24N6O5S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.15
• IUPAC Name: (2S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[3-(2H-triazol-4-yl)propanoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)SC2[C@H](NC(=O)[C@H](NC(=O)CCc3cn[nH]n3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C21H24N6O5S/c1-21(2)16(20(31)32)27-18(30)15(19(27)33-21)24-17(29)14(11-6-4-3-5-7-11)23-13(28)9-8-12-10-22-26-25-12/h3-7,10,14-16,19H,8-9H2,1-2H3,(H,23,28)(H,24,29)(H,31,32)(H,22,25,26)/t14-,15-,16+,19?/m1/s1
• InChIKey: MDEZWCMQPBOBEK-GNOXNVMVSA-N
• XLogP: 0.23
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[3-(2H-triazol-4-yl)propanoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 166736421) is (2S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[3-(2H-triazol-4-yl)propanoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[3-(2H-triazol-4-yl)propanoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2[C@H](NC(=O)[C@H](NC(=O)CCc3cn[nH]n3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.

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

The InChIKey is MDEZWCMQPBOBEK-GNOXNVMVSA-N. The full InChI is InChI=1S/C21H24N6O5S/c1-21(2)16(20(31)32)27-18(30)15(19(27)33-21)24-17(29)14(11-6-4-3-5-7-11)23-13(28)9-8-12-10-22-26-25-12/h3-7,10,14-16,19H,8-9H2,1-2H3,(H,23,28)(H,24,29)(H,31,32)(H,22,25,26)/t14-,15-,16+,19?/m1/s1.

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

(2S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[3-(2H-triazol-4-yl)propanoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 472.53 g/mol, XLogP of 0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[3-(2H-triazol-4-yl)propanoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 166736421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).