bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one

C82H112N18O20S5 — CID 157134394

About bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one

bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 157134394) has the molecular formula C82H112N18O20S5 and a molecular weight of 1830.24 g/mol. Its IUPAC name is bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 157134394
• Molecular Formula: C82H112N18O20S5
• Molecular Weight: 1830.24 g/mol
• Exact Mass: 1828.69
• IUPAC Name: bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CCCNC(=O)C1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CCNC(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CCNC(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CNC(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2
• InChI: InChI=1S/C18H25N3O4S.C17H23N3O4S.2C16H22N4O4S.C15H20N4O4S/c1-2-9-20-18(22)14-7-3-5-12(14)10-25-15-8-4-6-13-11-26(23,24)21-17(19)16(13)15;1-2-5-15(21)20-9-4-7-13(20)10-24-14-8-3-6-12-11-25(22,23)19-17(18)16(12)14;2*1-2-18-16(21)20-8-4-6-12(20)9-24-13-7-3-5-11-10-25(22,23)19-15(17)14(11)13;1-17-15(20)19-7-3-5-11(19)8-23-12-6-2-4-10-9-24(21,22)18-14(16)13(10)12/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H2,19,21)(H,20,22);3,6,8,13H,2,4-5,7,9-11H2,1H3,(H2,18,19);2*3,5,7,12H,2,4,6,8-10H2,1H3,(H2,17,19)(H,18,21);2,4,6,11H,3,5,7-9H2,1H3,(H2,16,18)(H,17,20)/t12-,14?;13-;2*12-;11-/m11111/s1
• InChIKey: AJLKFWBRJZBAOA-GFIIAIDESA-N
• XLogP: 5.00
• TPSA: 555.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.24
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one (CID 157134394) is bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CCCNC(=O)C1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CCNC(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CCNC(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CNC(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.

What is the InChIKey of bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is AJLKFWBRJZBAOA-GFIIAIDESA-N. The full InChI is InChI=1S/C18H25N3O4S.C17H23N3O4S.2C16H22N4O4S.C15H20N4O4S/c1-2-9-20-18(22)14-7-3-5-12(14)10-25-15-8-4-6-13-11-26(23,24)21-17(19)16(13)15;1-2-5-15(21)20-9-4-7-13(20)10-24-14-8-3-6-12-11-25(22,23)19-17(18)16(12)14;2*1-2-18-16(21)20-8-4-6-12(20)9-24-13-7-3-5-11-10-25(22,23)19-15(17)14(11)13;1-17-15(20)19-7-3-5-11(19)8-23-12-6-2-4-10-9-24(21,22)18-14(16)13(10)12/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H2,19,21)(H,20,22);3,6,8,13H,2,4-5,7,9-11H2,1H3,(H2,18,19);2*3,5,7,12H,2,4,6,8-10H2,1H3,(H2,17,19)(H,18,21);2,4,6,11H,3,5,7-9H2,1H3,(H2,16,18)(H,17,20)/t12-,14?;13-;2*12-;11-/m11111/s1.

What are the key properties of bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one?

bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 1830.24 g/mol, XLogP of 5.00, 22 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 157134394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).