(3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

C22H24N4O6S — CID 159877769

About (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

(3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (PubChem CID 159877769) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• PubChem CID: 159877769
• Molecular Formula: C22H24N4O6S
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.14
• IUPAC Name: (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@H]([C@H](O)C#CC(C)(C)O)CO3)cc1C#N
• InChI: InChI=1S/C22H24N4O6S/c1-13-5-6-15(9-14(13)10-23)24-21(28)19-20-18(11-26(19)4)33(30,31)25-16(12-32-20)17(27)7-8-22(2,3)29/h5-6,9,11,16-17,25,27,29H,12H2,1-4H3,(H,24,28)/t16-,17-/m1/s1
• InChIKey: RJGNJVKJSFCSSC-IAGOWNOFSA-N
• XLogP: 0.63
• TPSA: 153.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The IUPAC name of (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (CID 159877769) is (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

What is the SMILES notation for (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The canonical SMILES for (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is Cc1ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@H]([C@H](O)C#CC(C)(C)O)CO3)cc1C#N.

What is the InChIKey of (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The InChIKey is RJGNJVKJSFCSSC-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-13-5-6-15(9-14(13)10-23)24-21(28)19-20-18(11-26(19)4)33(30,31)25-16(12-32-20)17(27)7-8-22(2,3)29/h5-6,9,11,16-17,25,27,29H,12H2,1-4H3,(H,24,28)/t16-,17-/m1/s1.

What are the key properties of (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

(3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 0.63, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is sourced from PubChem (CID 159877769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).