(4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide

C61H86N6O20S2 — CID 172981264

About (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide

(4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 172981264) has the molecular formula C61H86N6O20S2 and a molecular weight of 1287.51 g/mol. Its IUPAC name is (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide
• PubChem CID: 172981264
• Molecular Formula: C61H86N6O20S2
• Molecular Weight: 1287.51 g/mol
• Exact Mass: 1286.53
• IUPAC Name: (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide
• SMILES: CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@H]23)=N1)c1cc(OCC2CC2)cc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]3OC(C)(C)O[C@H]23)=N1)c1cc(OCC2CC2)cc(=O)o1
• InChI: InChI=1S/C32H45N3O10S.C29H41N3O10S/c1-8-9-20(21-12-19(13-23(36)40-21)38-14-18-10-11-18)33-29(37)32(7)16-46-27(34-32)17(2)35-45-28-26-25(43-31(5,6)44-26)24-22(41-28)15-39-30(3,4)42-24;1-6-7-18(19-10-17(11-21(34)38-19)37-13-16-8-9-16)30-27(36)29(5)14-43-25(31-29)15(2)32-42-26-24-23(40-28(3,4)41-24)22(35)20(12-33)39-26/h12-13,18,20,22,24-26,28H,8-11,14-16H2,1-7H3,(H,33,37);10-11,16,18,20,22-24,26,33,35H,6-9,12-14H2,1-5H3,(H,30,36)/b35-17+;32-15+/t20-,22-,24-,25+,26+,28-,32+;18-,20-,22-,23+,24+,26-,29+/m11/s1
• InChIKey: IJECLCVJGLCCTH-NCJQVCLDSA-N
• XLogP: 6.36
• TPSA: 319.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide?

The IUPAC name of (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide (CID 172981264) is (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide.

What is the SMILES notation for (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide?

The canonical SMILES for (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide is CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@H]23)=N1)c1cc(OCC2CC2)cc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]3OC(C)(C)O[C@H]23)=N1)c1cc(OCC2CC2)cc(=O)o1.

What is the InChIKey of (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide?

The InChIKey is IJECLCVJGLCCTH-NCJQVCLDSA-N. The full InChI is InChI=1S/C32H45N3O10S.C29H41N3O10S/c1-8-9-20(21-12-19(13-23(36)40-21)38-14-18-10-11-18)33-29(37)32(7)16-46-27(34-32)17(2)35-45-28-26-25(43-31(5,6)44-26)24-22(41-28)15-39-30(3,4)42-24;1-6-7-18(19-10-17(11-21(34)38-19)37-13-16-8-9-16)30-27(36)29(5)14-43-25(31-29)15(2)32-42-26-24-23(40-28(3,4)41-24)22(35)20(12-33)39-26/h12-13,18,20,22,24-26,28H,8-11,14-16H2,1-7H3,(H,33,37);10-11,16,18,20,22-24,26,33,35H,6-9,12-14H2,1-5H3,(H,30,36)/b35-17+;32-15+/t20-,22-,24-,25+,26+,28-,32+;18-,20-,22-,23+,24+,26-,29+/m11/s1.

What are the key properties of (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide?

(4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 1287.51 g/mol, XLogP of 6.36, 23 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 172981264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).