tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane

C85H125Cl2N7O22S2 — CID 158023653

About tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane

tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane (PubChem CID 158023653) has the molecular formula C85H125Cl2N7O22S2 and a molecular weight of 1732.00 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane
• PubChem CID: 158023653
• Molecular Formula: C85H125Cl2N7O22S2
• Molecular Weight: 1732.00 g/mol
• Exact Mass: 1729.77
• IUPAC Name: tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane
• SMILES: CCC.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC(OC)OC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCCN(C)C)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
• InChI: InChI=1S/C41H59ClN4O10S.C41H58ClN3O12S.C3H8/c1-11-25-22-41(25,37(50)44-57(51,52)56-40(8)15-16-40)23-31(47)30-19-26(24-46(30)36(49)28(38(2,3)4)20-34(48)55-39(5,6)7)54-32-21-33(53-18-17-45(9)10)43-35-27(32)13-12-14-29(35)42;1-11-24-20-41(24,37(49)44-58(50,51)57-40(8)15-16-40)21-30(46)29-17-25(22-45(29)36(48)27(38(2,3)4)18-33(47)56-39(5,6)7)55-31-19-32(54-23-34(52-9)53-10)43-35-26(31)13-12-14-28(35)42;1-3-2/h12-14,21,25-26,28,30H,11,15-20,22-24H2,1-10H3,(H,44,50);12-14,19,24-25,27,29,34H,11,15-18,20-23H2,1-10H3,(H,44,49);3H2,1-2H3/t25-,26-,28-,30+,41-;24-,25-,27-,29+,41-;/m11./s1
• InChIKey: FGIWMDSNFCLYRY-QGTDWWBUSA-N
• XLogP: 13.23
• TPSA: 356.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.00
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane?

The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane (CID 158023653) is tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane.

What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane?

The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane is CCC.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC(OC)OC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCCN(C)C)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.

What is the InChIKey of tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane?

The InChIKey is FGIWMDSNFCLYRY-QGTDWWBUSA-N. The full InChI is InChI=1S/C41H59ClN4O10S.C41H58ClN3O12S.C3H8/c1-11-25-22-41(25,37(50)44-57(51,52)56-40(8)15-16-40)23-31(47)30-19-26(24-46(30)36(49)28(38(2,3)4)20-34(48)55-39(5,6)7)54-32-21-33(53-18-17-45(9)10)43-35-27(32)13-12-14-29(35)42;1-11-24-20-41(24,37(49)44-58(50,51)57-40(8)15-16-40)21-30(46)29-17-25(22-45(29)36(48)27(38(2,3)4)18-33(47)56-39(5,6)7)55-31-19-32(54-23-34(52-9)53-10)43-35-26(31)13-12-14-28(35)42;1-3-2/h12-14,21,25-26,28,30H,11,15-20,22-24H2,1-10H3,(H,44,50);12-14,19,24-25,27,29,34H,11,15-18,20-23H2,1-10H3,(H,44,49);3H2,1-2H3/t25-,26-,28-,30+,41-;24-,25-,27-,29+,41-;/m11./s1.

What are the key properties of tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane?

tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane has a molecular weight of 1732.00 g/mol, XLogP of 13.23, 35 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propane is sourced from PubChem (CID 158023653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).