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

C19H20N4O3S — CID 9150883

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

(2R,5S,6S)-3,3-dimethyl-6-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 9150883) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is (2R,5S,6S)-3,3-dimethyl-6-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S,6S)-3,3-dimethyl-6-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 9150883
• Molecular Formula: C19H20N4O3S
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.13
• IUPAC Name: (2R,5S,6S)-3,3-dimethyl-6-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: Cc1nc(N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)cc(-c2ccccc2)n1
• InChI: InChI=1S/C19H20N4O3S/c1-10-20-12(11-7-5-4-6-8-11)9-13(21-10)22-14-16(24)23-15(18(25)26)19(2,3)27-17(14)23/h4-9,14-15,17H,1-3H3,(H,25,26)(H,20,21,22)/t14-,15+,17-/m0/s1
• InChIKey: NXXQWFICYHGNFG-UXLLHSPISA-N
• XLogP: 2.38
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,5S,6S)-3,3-dimethyl-6-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 9150883) is (2R,5S,6S)-3,3-dimethyl-6-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2R,5S,6S)-3,3-dimethyl-6-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1nc(N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)cc(-c2ccccc2)n1.

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

The InChIKey is NXXQWFICYHGNFG-UXLLHSPISA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-10-20-12(11-7-5-4-6-8-11)9-13(21-10)22-14-16(24)23-15(18(25)26)19(2,3)27-17(14)23/h4-9,14-15,17H,1-3H3,(H,25,26)(H,20,21,22)/t14-,15+,17-/m0/s1.

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

(2R,5S,6S)-3,3-dimethyl-6-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 384.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6S)-3,3-dimethyl-6-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 9150883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).