(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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic acid

C84H104N14O15S4 — CID 158181515

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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic 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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic acid (PubChem CID 158181515) has the molecular formula C84H104N14O15S4 and a molecular weight of 1678.11 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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic 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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic acid
• PubChem CID: 158181515
• Molecular Formula: C84H104N14O15S4
• Molecular Weight: 1678.11 g/mol
• Exact Mass: 1676.67
• 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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic 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)CCCCCCCCNc1ccccc1S(=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)c1ccccc1NCCCCCCCCC(=O)O
• InChI: InChI=1S/C42H53N7O8S2.C42H51N7O7S2/c1-5-27-23-42(27,40(53)49-59(54,55)37-15-12-11-14-31(37)43-19-13-9-7-6-8-10-16-38(50)51)48-39(52)34-21-29(24-44-34)57-36-22-33(35-25-58-41(47-35)45-26(2)3)46-32-20-28(56-4)17-18-30(32)36;1-5-27-23-42(27)40(52)48-58(53,54)37-15-12-11-14-31(37)43-19-13-9-7-6-8-10-16-38(50)49-24-29(21-35(49)39(51)47-42)56-36-22-33(34-25-57-41(46-34)44-26(2)3)45-32-20-28(55-4)17-18-30(32)36/h5,11-12,14-15,17-18,20,22,25-27,29,34,43-44H,1,6-10,13,16,19,21,23-24H2,2-4H3,(H,45,47)(H,48,52)(H,49,53)(H,50,51);5,11-12,14-15,17-18,20,22,25-27,29,35,43H,1,6-10,13,16,19,21,23-24H2,2-4H3,(H,44,46)(H,47,51)(H,48,52)/t27-,29-,34+,42-;27-,29-,35+,42-/m11/s1
• InChIKey: FYQPNSZWXWHPNP-ZWWPJWRZSA-N
• XLogP: 12.35
• TPSA: 390.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.11
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic 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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic acid (CID 158181515) 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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic 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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic 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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic 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)CCCCCCCCNc1ccccc1S(=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)c1ccccc1NCCCCCCCCC(=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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic acid?

The InChIKey is FYQPNSZWXWHPNP-ZWWPJWRZSA-N. The full InChI is InChI=1S/C42H53N7O8S2.C42H51N7O7S2/c1-5-27-23-42(27,40(53)49-59(54,55)37-15-12-11-14-31(37)43-19-13-9-7-6-8-10-16-38(50)51)48-39(52)34-21-29(24-44-34)57-36-22-33(35-25-58-41(47-35)45-26(2)3)46-32-20-28(56-4)17-18-30(32)36;1-5-27-23-42(27)40(52)48-58(53,54)37-15-12-11-14-31(37)43-19-13-9-7-6-8-10-16-38(50)49-24-29(21-35(49)39(51)47-42)56-36-22-33(34-25-57-41(46-34)44-26(2)3)45-32-20-28(55-4)17-18-30(32)36/h5,11-12,14-15,17-18,20,22,25-27,29,34,43-44H,1,6-10,13,16,19,21,23-24H2,2-4H3,(H,45,47)(H,48,52)(H,49,53)(H,50,51);5,11-12,14-15,17-18,20,22,25-27,29,35,43H,1,6-10,13,16,19,21,23-24H2,2-4H3,(H,44,46)(H,47,51)(H,48,52)/t27-,29-,34+,42-;27-,29-,35+,42-/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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic 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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic acid has a molecular weight of 1678.11 g/mol, XLogP of 12.35, 29 rotatable bonds, 10 hydrogen bond donors, and 25 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[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione;9-[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]nonanoic acid is sourced from PubChem (CID 158181515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).