(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C116H155Cl3F3N11O29S3 — CID 158637058

About (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 158637058) has the molecular formula C116H155Cl3F3N11O29S3 and a molecular weight of 2427.12 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 158637058
• Molecular Formula: C116H155Cl3F3N11O29S3
• Molecular Weight: 2427.12 g/mol
• Exact Mass: 2423.92
• IUPAC Name: (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2)c2cccc(Cl)c2n1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3(C)CC3)C(C)(C)C)C2)c2cccc(Cl)c2n1
• InChI: InChI=1S/C40H56ClN3O9S.C39H49ClF3N3O10S.C37H50ClN5O10S/c1-10-24-20-40(24,36(48)43-54(49,50)53-39(9)15-16-39)22-31(46)30-18-26(52-32-19-33(51-11-2)42-34-27(32)13-12-14-29(34)41)23-44(30)35(47)28(38(6,7)8)17-25(45)21-37(3,4)5;1-9-22-19-38(22,34(50)45-57(51,52)56-37(8)14-15-37)20-28(47)27-16-23(54-29-18-30(53-10-2)44-32-24(29)12-11-13-26(32)40)21-46(27)33(49)25(35(3,4)5)17-31(48)55-36(6,7)39(41,42)43;1-8-21-19-37(21,32(46)42-54(48,49)53-36(7)15-16-36)41-30(44)25-17-22(51-26-18-27(50-9-2)39-28-23(26)11-10-12-24(28)38)20-43(25)31(45)29(34(3,4)5)40-33(47)52-35(6)13-14-35/h12-14,19,24,26,28,30H,10-11,15-18,20-23H2,1-9H3,(H,43,48);9,11-13,18,22-23,25,27H,1,10,14-17,19-21H2,2-8H3,(H,45,50);10-12,18,21-22,25,29H,8-9,13-17,19-20H2,1-7H3,(H,40,47)(H,41,44)(H,42,46)/t24-,26-,28-,30+,40-;22-,23-,25-,27+,38-;21-,22-,25+,29-,37-/m111/s1
• InChIKey: HZXBQMVYHRCCMC-DKZQRHLQSA-N
• XLogP: 18.20
• TPSA: 517.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 46
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2427.12
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 158637058) is (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2)c2cccc(Cl)c2n1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3(C)CC3)C(C)(C)C)C2)c2cccc(Cl)c2n1.

What is the InChIKey of (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is HZXBQMVYHRCCMC-DKZQRHLQSA-N. The full InChI is InChI=1S/C40H56ClN3O9S.C39H49ClF3N3O10S.C37H50ClN5O10S/c1-10-24-20-40(24,36(48)43-54(49,50)53-39(9)15-16-39)22-31(46)30-18-26(52-32-19-33(51-11-2)42-34-27(32)13-12-14-29(34)41)23-44(30)35(47)28(38(6,7)8)17-25(45)21-37(3,4)5;1-9-22-19-38(22,34(50)45-57(51,52)56-37(8)14-15-37)20-28(47)27-16-23(54-29-18-30(53-10-2)44-32-24(29)12-11-13-26(32)40)21-46(27)33(49)25(35(3,4)5)17-31(48)55-36(6,7)39(41,42)43;1-8-21-19-37(21,32(46)42-54(48,49)53-36(7)15-16-36)41-30(44)25-17-22(51-26-18-27(50-9-2)39-28-23(26)11-10-12-24(28)38)20-43(25)31(45)29(34(3,4)5)40-33(47)52-35(6)13-14-35/h12-14,19,24,26,28,30H,10-11,15-18,20-23H2,1-9H3,(H,43,48);9,11-13,18,22-23,25,27H,1,10,14-17,19-21H2,2-8H3,(H,45,50);10-12,18,21-22,25,29H,8-9,13-17,19-20H2,1-7H3,(H,40,47)(H,41,44)(H,42,46)/t24-,26-,28-,30+,40-;22-,23-,25-,27+,38-;21-,22-,25+,29-,37-/m111/s1.

What are the key properties of (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 2427.12 g/mol, XLogP of 18.20, 46 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(8-chloro-2-ethoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;(1-methylcyclopropyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 158637058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).