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-(6-methoxyisoquinolin-1-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

C116H156F3N9O32S4 — CID 158572025

IUPACtert-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-(6-methoxyisoquinolin-1-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
SMILESCC[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)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](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
InChIInChI=1S/C39H50F3N3O10S.C39H53N3O12S2.C38H53N3O10S/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;1-10-24-20-38(24,34(45)40-52(46,47)51-37(8)14-15-37)21-30(42)29-18-26(49-32-27-12-11-25(48-9)17-23(27)13-16-39-32)22-41(29)33(44)28(35(2,3)4)19-31(43)50-36(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);11-13,16-17,24,26,28-29H,10,14-15,18-22H2,1-9H3,(H,40,45)/t25-,27-,29+,30+,38-;26-,28-,30+,31+,39-;24-,26-,28-,29+,38-/m111/s1
InChIKeyHSERBJYVOMGPNA-OINJDILBSA-N
MW2373.82 g/mol
LogP15.34
Rot. Bonds45

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-(6-methoxyisoquinolin-1-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-(6-methoxyisoquinolin-1-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 158572025) has the molecular formula C116H156F3N9O32S4 and a molecular weight of 2373.82 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-(6-methoxyisoquinolin-1-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 Nametert-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-(6-methoxyisoquinolin-1-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 CID158572025
Molecular FormulaC116H156F3N9O32S4
Molecular Weight2373.82 g/mol
Exact Mass2371.97
IUPAC Nametert-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-(6-methoxyisoquinolin-1-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
SMILESCC[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)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](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
InChIInChI=1S/C39H50F3N3O10S.C39H53N3O12S2.C38H53N3O10S/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;1-10-24-20-38(24,34(45)40-52(46,47)51-37(8)14-15-37)21-30(42)29-18-26(49-32-27-12-11-25(48-9)17-23(27)13-16-39-32)22-41(29)33(44)28(35(2,3)4)19-31(43)50-36(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);11-13,16-17,24,26,28-29H,10,14-15,18-22H2,1-9H3,(H,40,45)/t25-,27-,29+,30+,38-;26-,28-,30+,31+,39-;24-,26-,28-,29+,38-/m111/s1
InChIKeyHSERBJYVOMGPNA-OINJDILBSA-N
XLogP15.34
TPSA536.64 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds45
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002373.82
LogP ≤ 515.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 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-(6-methoxyisoquinolin-1-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 with MolForge

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Launch Full Analysis

Related Compounds

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58558596
trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 58558963
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxypyridin-3-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 89182373
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(6-methoxypyridin-3-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 89540435
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxypyridin-3-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118057112
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123192638
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123291690
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 146685812
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 146836107
tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 146975137
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 147121391
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 147244886

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-(6-methoxyisoquinolin-1-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-(6-methoxyisoquinolin-1-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 158572025) 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-(6-methoxyisoquinolin-1-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-(6-methoxyisoquinolin-1-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-(6-methoxyisoquinolin-1-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)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](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.
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-(6-methoxyisoquinolin-1-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 HSERBJYVOMGPNA-OINJDILBSA-N. The full InChI is InChI=1S/C39H50F3N3O10S.C39H53N3O12S2.C38H53N3O10S/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;1-10-24-20-38(24,34(45)40-52(46,47)51-37(8)14-15-37)21-30(42)29-18-26(49-32-27-12-11-25(48-9)17-23(27)13-16-39-32)22-41(29)33(44)28(35(2,3)4)19-31(43)50-36(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);11-13,16-17,24,26,28-29H,10,14-15,18-22H2,1-9H3,(H,40,45)/t25-,27-,29+,30+,38-;26-,28-,30+,31+,39-;24-,26-,28-,29+,38-/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-(6-methoxyisoquinolin-1-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-(6-methoxyisoquinolin-1-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 2373.82 g/mol, XLogP of 15.34, 45 rotatable bonds, 3 hydrogen bond donors, and 35 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-(6-methoxyisoquinolin-1-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 158572025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).