Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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)

C₁₂₃H₁₄₇Cl₃F₄N₁₂O₂₄S₂ — CID 158515798

About Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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)

Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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 158515798) has the molecular formula C₁₂₃H₁₄₇Cl₃F₄N₁₂O₂₄S₂ and a molecular weight of 2424.07 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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: Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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: 158515798
• Molecular Formula: C₁₂₃H₁₄₇Cl₃F₄N₁₂O₂₄S₂
• Molecular Weight: 2424.07 g/mol
• Exact Mass: 2420.91
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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(-n3cccn3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)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.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/2C42H51ClF2N4O8S.C39H45ClN4O8/c2*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;1-6-23-18-39(23,37(48)49)19-29(45)28-15-25(20-43(28)36(47)27(38(2,3)4)16-33(46)52-24-13-21-12-22(21)14-24)51-31-17-32(44-11-7-10-41-44)42-35-26(31)8-9-30(50-5)34(35)40/h2*9-10,15,19-23,25-27,30H,8,11-14,16-18H2,1-7H3,(H,46,48)(H,53,54);6-11,17,21-25,27-28H,1,12-16,18-20H2,2-5H3,(H,48,49)/t2*21-,22?,23-,25-,26+,27-,30+,41-;21-,22+,23-,24?,25-,27-,28+,39-/m111/s1
• InChIKey: HLPMOBGDLOHXAY-HDZCHOBASA-N
• XLogP: 22.64
• TPSA: 464.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 43
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2424.07
LogP ≤ 5	22.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

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 Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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 Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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 158515798) is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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 Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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 Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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(-n3cccn3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)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.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 Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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 HLPMOBGDLOHXAY-HDZCHOBASA-N. The full InChI is InChI=1S/2C42H51ClF2N4O8S.C39H45ClN4O8/c2*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;1-6-23-18-39(23,37(48)49)19-29(45)28-15-25(20-43(28)36(47)27(38(2,3)4)16-33(46)52-24-13-21-12-22(21)14-24)51-31-17-32(44-11-7-10-41-44)42-35-26(31)8-9-30(50-5)34(35)40/h2*9-10,15,19-23,25-27,30H,8,11-14,16-18H2,1-7H3,(H,46,48)(H,53,54);6-11,17,21-25,27-28H,1,12-16,18-20H2,2-5H3,(H,48,49)/t2*21-,22?,23-,25-,26+,27-,30+,41-;21-,22+,23-,24?,25-,27-,28+,39-/m111/s1.

What are the key properties of Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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)?

Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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 2424.07 g/mol, XLogP of 22.64, 43 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for Trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;bis(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 158515798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158515798 — identifiers, structure, computed properties (public domain)

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