tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C103H134Cl2F4N10O20S2 — CID 158726218

About tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 158726218) has the molecular formula C103H134Cl2F4N10O20S2 and a molecular weight of 2043.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 158726218
• Molecular Formula: C103H134Cl2F4N10O20S2
• Molecular Weight: 2043.29 g/mol
• Exact Mass: 2040.85
• IUPAC Name: tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC[C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)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[C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C52H68ClF2N5O10S.C51H66ClF2N5O10S/c1-11-30-20-51(30,46(64)66-10)22-39(61)38-17-33(23-59(38)45(63)35(49(4,5)6)18-42(62)69-32-15-28-14-29(28)16-32)68-41-19-36(37-25-71-47(58-37)56-27(2)3)57-44-34(41)12-13-40(43(44)53)67-24-31-21-52(54,55)26-60(31)48(65)70-50(7,8)9;1-10-29-19-50(29,45(63)64)21-38(60)37-16-32(22-58(37)44(62)34(48(4,5)6)17-41(61)68-31-14-27-13-28(27)15-31)67-40-18-35(36-24-70-46(57-36)55-26(2)3)56-43-33(40)11-12-39(42(43)52)66-23-30-20-51(53,54)25-59(30)47(65)69-49(7,8)9/h12-13,19,25,27-33,35,38H,11,14-18,20-24,26H2,1-10H3,(H,56,58);11-12,18,24,26-32,34,37H,10,13-17,19-23,25H2,1-9H3,(H,55,57)(H,63,64)/t28-,29+,30-,31+,32?,33-,35-,38+,51-;27-,28+,29-,30+,31?,32-,34-,37+,50-/m11/s1
• InChIKey: IKNMBZOJBDYQOP-UBLVSKSUSA-N
• XLogP: 20.20
• TPSA: 362.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2043.29
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 158726218) is tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC[C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)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[C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.

What is the InChIKey of tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is IKNMBZOJBDYQOP-UBLVSKSUSA-N. The full InChI is InChI=1S/C52H68ClF2N5O10S.C51H66ClF2N5O10S/c1-11-30-20-51(30,46(64)66-10)22-39(61)38-17-33(23-59(38)45(63)35(49(4,5)6)18-42(62)69-32-15-28-14-29(28)16-32)68-41-19-36(37-25-71-47(58-37)56-27(2)3)57-44-34(41)12-13-40(43(44)53)67-24-31-21-52(54,55)26-60(31)48(65)70-50(7,8)9;1-10-29-19-50(29,45(63)64)21-38(60)37-16-32(22-58(37)44(62)34(48(4,5)6)17-41(61)68-31-14-27-13-28(27)15-31)67-40-18-35(36-24-70-46(57-36)55-26(2)3)56-43-33(40)11-12-39(42(43)52)66-23-30-20-51(53,54)25-59(30)47(65)69-49(7,8)9/h12-13,19,25,27-33,35,38H,11,14-18,20-24,26H2,1-10H3,(H,56,58);11-12,18,24,26-32,34,37H,10,13-17,19-23,25H2,1-9H3,(H,55,57)(H,63,64)/t28-,29+,30-,31+,32?,33-,35-,38+,51-;27-,28+,29-,30+,31?,32-,34-,37+,50-/m11/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 2043.29 g/mol, XLogP of 20.20, 34 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-5-[2-[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 158726218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).