(2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H26N2O5S — CID 10364713

About (2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10364713) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]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-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 10364713
• Molecular Formula: C21H26N2O5S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.16
• IUPAC Name: (2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(C)(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)C1OCCc2ccccc21
• InChI: InChI=1S/C21H26N2O5S/c1-20(2,15-12-8-6-5-7-11(12)9-10-28-15)19(27)22-13-16(24)23-14(18(25)26)21(3,4)29-17(13)23/h5-8,13-15,17H,9-10H2,1-4H3,(H,22,27)(H,25,26)/t13-,14+,15?,17-/m1/s1
• InChIKey: FZIICUWQRGWIQS-KJFZJZGVSA-N
• XLogP: 1.96
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]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-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10364713) is (2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]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-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]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-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)C1OCCc2ccccc21.

What is the InChIKey of (2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is FZIICUWQRGWIQS-KJFZJZGVSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-20(2,15-12-8-6-5-7-11(12)9-10-28-15)19(27)22-13-16(24)23-14(18(25)26)21(3,4)29-17(13)23/h5-8,13-15,17H,9-10H2,1-4H3,(H,22,27)(H,25,26)/t13-,14+,15?,17-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 418.52 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10364713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).