bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid)

C174H212Cl4F4N12O32S4 — CID 157276523

About bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid)

bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid) (PubChem CID 157276523) has the molecular formula C174H212Cl4F4N12O32S4 and a molecular weight of 3329.73 g/mol. Its IUPAC name is bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid).

Molecular Properties

• Compound Name: bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid)
• PubChem CID: 157276523
• Molecular Formula: C174H212Cl4F4N12O32S4
• Molecular Weight: 3329.73 g/mol
• Exact Mass: 3325.29
• IUPAC Name: bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid)
• SMILES: C=CC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.C=CC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.CCC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O.CCC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O
• InChI: InChI=1S/2C44H54ClN3O8S.2C43H52ClF2N3O8S/c2*1-8-26-19-44(26,42(52)53)20-33(49)32-16-27(21-48(32)41(51)29(43(4,5)6)17-38(50)56-35-15-24-9-10-25(35)14-24)55-36-18-30(31-22-57-37(46-31)13-23(2)3)47-40-28(36)11-12-34(54-7)39(40)45;2*1-8-22-17-42(22,40(53)54)18-32(50)31-14-24(19-49(31)39(52)28(41(4,5)6)15-36(51)57-23-12-26-27(13-23)43(26,45)46)56-34-16-29(30-20-58-35(47-30)11-21(2)3)48-38-25(34)9-10-33(55-7)37(38)44/h2*8,11-12,18,22-27,29,32,35H,1,9-10,13-17,19-21H2,2-7H3,(H,52,53);2*9-10,16,20-24,26-28,31H,8,11-15,17-19H2,1-7H3,(H,53,54)/t2*24?,25?,26?,27?,29-,32+,35?,44-;2*22?,23?,24?,26-,27+,28-,31+,42-/m1111/s1
• InChIKey: AZECDVLCRVLGFG-AAKXGSSSSA-N
• XLogP: 34.51
• TPSA: 580.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 60
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3329.73
LogP ≤ 5	34.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid)?

The IUPAC name of bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid) (CID 157276523) is bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid).

What is the SMILES notation for bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid)?

The canonical SMILES for bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid) is C=CC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.C=CC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.CCC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O.CCC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O.

What is the InChIKey of bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid)?

The InChIKey is AZECDVLCRVLGFG-AAKXGSSSSA-N. The full InChI is InChI=1S/2C44H54ClN3O8S.2C43H52ClF2N3O8S/c2*1-8-26-19-44(26,42(52)53)20-33(49)32-16-27(21-48(32)41(51)29(43(4,5)6)17-38(50)56-35-15-24-9-10-25(35)14-24)55-36-18-30(31-22-57-37(46-31)13-23(2)3)47-40-28(36)11-12-34(54-7)39(40)45;2*1-8-22-17-42(22,40(53)54)18-32(50)31-14-24(19-49(31)39(52)28(41(4,5)6)15-36(51)57-23-12-26-27(13-23)43(26,45)46)56-34-16-29(30-20-58-35(47-30)11-21(2)3)48-38-25(34)9-10-33(55-7)37(38)44/h2*8,11-12,18,22-27,29,32,35H,1,9-10,13-17,19-21H2,2-7H3,(H,52,53);2*9-10,16,20-24,26-28,31H,8,11-15,17-19H2,1-7H3,(H,53,54)/t2*24?,25?,26?,27?,29-,32+,35?,44-;2*22?,23?,24?,26-,27+,28-,31+,42-/m1111/s1.

What are the key properties of bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid)?

bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid) has a molecular weight of 3329.73 g/mol, XLogP of 34.51, 60 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R)-1-[2-[(2S)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);bis((1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid) is sourced from PubChem (CID 157276523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).