3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide

C23H32N4O7S2 — CID 68622713

About 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide

3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide (PubChem CID 68622713) has the molecular formula C23H32N4O7S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide
• PubChem CID: 68622713
• Molecular Formula: C23H32N4O7S2
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.17
• IUPAC Name: 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide
• SMILES: CC(C)CCN1C(=O)C(C2=C(C(N)=O)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]1C(C)(C)C
• InChI: InChI=1S/C23H32N4O7S2/c1-12(2)9-10-27-20(23(3,4)5)18(28)16(22(27)30)17-19(21(24)29)36(33,34)15-11-13(26-35(6,31)32)7-8-14(15)25-17/h7-8,11-12,20,25-26,28H,9-10H2,1-6H3,(H2,24,29)/t20-/m1/s1
• InChIKey: ZALBICJKJBISKS-HXUWFJFHSA-N
• XLogP: 2.07
• TPSA: 175.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide?

The IUPAC name of 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide (CID 68622713) is 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide.

What is the SMILES notation for 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide?

The canonical SMILES for 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide is CC(C)CCN1C(=O)C(C2=C(C(N)=O)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]1C(C)(C)C.

What is the InChIKey of 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide?

The InChIKey is ZALBICJKJBISKS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32N4O7S2/c1-12(2)9-10-27-20(23(3,4)5)18(28)16(22(27)30)17-19(21(24)29)36(33,34)15-11-13(26-35(6,31)32)7-8-14(15)25-17/h7-8,11-12,20,25-26,28H,9-10H2,1-6H3,(H2,24,29)/t20-/m1/s1.

What are the key properties of 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide?

3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 68622713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).