bis(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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

C128H157Cl3F2N12O24S3 — CID 158144852

About bis(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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 158144852) has the molecular formula C128H157Cl3F2N12O24S3 and a molecular weight of 2488.28 g/mol. Its IUPAC name is bis(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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: 158144852
• Molecular Formula: C128H157Cl3F2N12O24S3
• Molecular Weight: 2488.28 g/mol
• Exact Mass: 2484.96
• IUPAC Name: bis(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(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/2C43H53ClN4O8S.C42H51ClF2N4O8S/c2*1-8-25-18-43(25,40(52)53)19-32(49)31-15-26(20-48(31)39(51)28(42(4,5)6)16-36(50)56-34-14-23-9-10-24(34)13-23)55-35-17-29(30-21-57-41(47-30)45-22(2)3)46-38-27(35)11-12-33(54-7)37(38)44;1-8-21-16-41(21,38(53)54)17-31(50)30-13-23(18-49(30)37(52)27(40(4,5)6)14-34(51)57-22-11-25-26(12-22)42(25,44)45)56-33-15-28(29-19-58-39(48-29)46-20(2)3)47-36-24(33)9-10-32(55-7)35(36)43/h2*8,11-12,17,21-26,28,31,34H,1,9-10,13-16,18-20H2,2-7H3,(H,45,47)(H,52,53);9-10,15,19-23,25-27,30H,8,11-14,16-18H2,1-7H3,(H,46,48)(H,53,54)/t2*23?,24?,25-,26-,28-,31+,34?,43-;21-,22?,23-,25-,26+,27-,30+,41-/m111/s1
• InChIKey: FUJSIWZKISNQNR-YNZUYKHXSA-N
• XLogP: 24.71
• TPSA: 471.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2488.28
LogP ≤ 5	24.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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 158144852) is bis(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(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(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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 FUJSIWZKISNQNR-YNZUYKHXSA-N. The full InChI is InChI=1S/2C43H53ClN4O8S.C42H51ClF2N4O8S/c2*1-8-25-18-43(25,40(52)53)19-32(49)31-15-26(20-48(31)39(51)28(42(4,5)6)16-36(50)56-34-14-23-9-10-24(34)13-23)55-35-17-29(30-21-57-41(47-30)45-22(2)3)46-38-27(35)11-12-33(54-7)37(38)44;1-8-21-16-41(21,38(53)54)17-31(50)30-13-23(18-49(30)37(52)27(40(4,5)6)14-34(51)57-22-11-25-26(12-22)42(25,44)45)56-33-15-28(29-19-58-39(48-29)46-20(2)3)47-36-24(33)9-10-32(55-7)35(36)43/h2*8,11-12,17,21-26,28,31,34H,1,9-10,13-16,18-20H2,2-7H3,(H,45,47)(H,52,53);9-10,15,19-23,25-27,30H,8,11-14,16-18H2,1-7H3,(H,46,48)(H,53,54)/t2*23?,24?,25-,26-,28-,31+,34?,43-;21-,22?,23-,25-,26+,27-,30+,41-/m111/s1.

What are the key properties of bis(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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 2488.28 g/mol, XLogP of 24.71, 45 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-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 158144852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).