(2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid

C80H92N14O21S4 — CID 162179398

About (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid

(2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid (PubChem CID 162179398) has the molecular formula C80H92N14O21S4 and a molecular weight of 1713.96 g/mol. Its IUPAC name is (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid
• PubChem CID: 162179398
• Molecular Formula: C80H92N14O21S4
• Molecular Weight: 1713.96 g/mol
• Exact Mass: 1712.54
• IUPAC Name: (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid
• SMILES: C=C[C@@H]1C[C@@]12NC(=O)[C@@H]1C[C@@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CN1C(=O)CCOCCOCC(=O)Nc1ccccc1S(=O)(=O)NC2=O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)c1ccccc1NC(=O)COCCOCCC(=O)O
• InChI: InChI=1S/C40H47N7O11S2.C40H45N7O10S2/c1-5-24-19-40(24,38(52)47-60(53,54)34-9-7-6-8-28(34)44-35(48)21-57-15-14-56-13-12-36(49)50)46-37(51)31-17-26(20-41-31)58-33-18-30(32-22-59-39(45-32)42-23(2)3)43-29-16-25(55-4)10-11-27(29)33;1-5-24-19-40(24)38(51)46-59(52,53)34-9-7-6-8-28(34)43-35(48)21-56-15-14-55-13-12-36(49)47-20-26(17-32(47)37(50)45-40)57-33-18-30(31-22-58-39(44-31)41-23(2)3)42-29-16-25(54-4)10-11-27(29)33/h5-11,16,18,22-24,26,31,41H,1,12-15,17,19-21H2,2-4H3,(H,42,45)(H,44,48)(H,46,51)(H,47,52)(H,49,50);5-11,16,18,22-24,26,32H,1,12-15,17,19-21H2,2-4H3,(H,41,44)(H,43,48)(H,45,50)(H,46,51)/t24-,26-,31+,40-;24-,26-,32+,40-/m11/s1
• InChIKey: ZOUYCUSNWLRMLN-BJJVVJSWSA-N
• XLogP: 6.79
• TPSA: 461.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.96
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid?

The IUPAC name of (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid (CID 162179398) is (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid.

What is the SMILES notation for (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid?

The canonical SMILES for (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid is C=C[C@@H]1C[C@@]12NC(=O)[C@@H]1C[C@@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CN1C(=O)CCOCCOCC(=O)Nc1ccccc1S(=O)(=O)NC2=O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)c1ccccc1NC(=O)COCCOCCC(=O)O.

What is the InChIKey of (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid?

The InChIKey is ZOUYCUSNWLRMLN-BJJVVJSWSA-N. The full InChI is InChI=1S/C40H47N7O11S2.C40H45N7O10S2/c1-5-24-19-40(24,38(52)47-60(53,54)34-9-7-6-8-28(34)44-35(48)21-57-15-14-56-13-12-36(49)50)46-37(51)31-17-26(20-41-31)58-33-18-30(32-22-59-39(45-32)42-23(2)3)43-29-16-25(55-4)10-11-27(29)33;1-5-24-19-40(24)38(51)46-59(52,53)34-9-7-6-8-28(34)43-35(48)21-56-15-14-55-13-12-36(49)47-20-26(17-32(47)37(50)45-40)57-33-18-30(31-22-58-39(44-31)41-23(2)3)42-29-16-25(54-4)10-11-27(29)33/h5-11,16,18,22-24,26,31,41H,1,12-15,17,19-21H2,2-4H3,(H,42,45)(H,44,48)(H,46,51)(H,47,52)(H,49,50);5-11,16,18,22-24,26,32H,1,12-15,17,19-21H2,2-4H3,(H,41,44)(H,43,48)(H,45,50)(H,46,51)/t24-,26-,31+,40-;24-,26-,32+,40-/m11/s1.

What are the key properties of (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid?

(2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid has a molecular weight of 1713.96 g/mol, XLogP of 6.79, 28 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,2-dioxospiro[16,19-dioxa-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13,21-tetrone;3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-2-oxoethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 162179398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).