tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate

C115H155F3N10O32S4 — CID 158659444

About tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate

tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 158659444) has the molecular formula C115H155F3N10O32S4 and a molecular weight of 2374.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate
• PubChem CID: 158659444
• Molecular Formula: C115H155F3N10O32S4
• Molecular Weight: 2374.80 g/mol
• Exact Mass: 2372.96
• IUPAC Name: tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C1CCCC1)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCS(=O)(=O)CC1)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ncnc3cc(OC)ccc23)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/C39H50F3N3O10S.C39H53N3O12S2.C37H52N4O10S/c1-6-25-20-38(25,35(49)44-56(50,51)55-37(4)14-15-37)21-31(46)30-18-27(53-33-28-12-11-26(52-5)17-24(28)13-16-43-33)22-45(30)34(48)29(23-9-7-8-10-23)19-32(47)54-36(2,3)39(40,41)42;1-7-26-21-39(26,36(46)41-56(49,50)54-38(5)13-14-38)22-32(43)31-19-28(52-34-29-9-8-27(51-6)18-25(29)10-15-40-34)23-42(31)35(45)30(20-33(44)53-37(2,3)4)24-11-16-55(47,48)17-12-24;1-10-22-18-37(22,33(45)40-52(46,47)51-36(8)13-14-36)19-29(42)28-16-24(49-31-25-12-11-23(48-9)15-27(25)38-21-39-31)20-41(28)32(44)26(34(2,3)4)17-30(43)50-35(5,6)7/h11-13,16-17,23,25,27,29-30H,6-10,14-15,18-22H2,1-5H3,(H,44,49);8-10,15,18,24,26,28,30-31H,7,11-14,16-17,19-23H2,1-6H3,(H,41,46);11-12,15,21-22,24,26,28H,10,13-14,16-20H2,1-9H3,(H,40,45)/t25-,27-,29+,30+,38-;26-,28-,30+,31+,39-;22-,24-,26-,28+,37-/m111/s1
• InChIKey: ICOISBVPPQPCJN-BAVBGTSISA-N
• XLogP: 14.73
• TPSA: 549.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 45
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2374.80
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate (CID 158659444) is tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C1CCCC1)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCS(=O)(=O)CC1)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ncnc3cc(OC)ccc23)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-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate?

The InChIKey is ICOISBVPPQPCJN-BAVBGTSISA-N. The full InChI is InChI=1S/C39H50F3N3O10S.C39H53N3O12S2.C37H52N4O10S/c1-6-25-20-38(25,35(49)44-56(50,51)55-37(4)14-15-37)21-31(46)30-18-27(53-33-28-12-11-26(52-5)17-24(28)13-16-43-33)22-45(30)34(48)29(23-9-7-8-10-23)19-32(47)54-36(2,3)39(40,41)42;1-7-26-21-39(26,36(46)41-56(49,50)54-38(5)13-14-38)22-32(43)31-19-28(52-34-29-9-8-27(51-6)18-25(29)10-15-40-34)23-42(31)35(45)30(20-33(44)53-37(2,3)4)24-11-16-55(47,48)17-12-24;1-10-22-18-37(22,33(45)40-52(46,47)51-36(8)13-14-36)19-29(42)28-16-24(49-31-25-12-11-23(48-9)15-27(25)38-21-39-31)20-41(28)32(44)26(34(2,3)4)17-30(43)50-35(5,6)7/h11-13,16-17,23,25,27,29-30H,6-10,14-15,18-22H2,1-5H3,(H,44,49);8-10,15,18,24,26,28,30-31H,7,11-14,16-17,19-23H2,1-6H3,(H,41,46);11-12,15,21-22,24,26,28H,10,13-14,16-20H2,1-9H3,(H,40,45)/t25-,27-,29+,30+,38-;26-,28-,30+,31+,39-;22-,24-,26-,28+,37-/m111/s1.

What are the key properties of tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate?

tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 2374.80 g/mol, XLogP of 14.73, 45 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(1,1-dioxothian-4-yl)-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(7-methoxyquinazolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-cyclopentyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 158659444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).