(2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H28N4O4S3 — CID 98558888

About (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 98558888) has the molecular formula C22H28N4O4S3 and a molecular weight of 508.69 g/mol. Its IUPAC name is (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 98558888
• Molecular Formula: C22H28N4O4S3
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.13
• IUPAC Name: (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(C)N1CN([C@@H](C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)CSC1=S
• InChI: InChI=1S/C22H28N4O4S3/c1-12(2)25-10-24(11-32-21(25)31)15(13-8-6-5-7-9-13)17(27)23-14-18(28)26-16(20(29)30)22(3,4)33-19(14)26/h5-9,12,14-16,19H,10-11H2,1-4H3,(H,23,27)(H,29,30)/t14-,15+,16+,19+/m0/s1
• InChIKey: MDXYRYAVESSDPS-WFXMFSGNSA-N
• XLogP: 2.32
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 98558888) is (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)N1CN([C@@H](C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)CSC1=S.

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

The InChIKey is MDXYRYAVESSDPS-WFXMFSGNSA-N. The full InChI is InChI=1S/C22H28N4O4S3/c1-12(2)25-10-24(11-32-21(25)31)15(13-8-6-5-7-9-13)17(27)23-14-18(28)26-16(20(29)30)22(3,4)33-19(14)26/h5-9,12,14-16,19H,10-11H2,1-4H3,(H,23,27)(H,29,30)/t14-,15+,16+,19+/m0/s1.

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

(2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 508.69 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 98558888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).