tert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C41H60N4O10S — CID 157142961

IUPACtert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OCCN(C)C)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C41H60N4O10S/c1-11-27-23-41(27,37(49)43-56(50,51)55-40(8)15-16-40)24-33(46)32-21-29(25-45(32)36(48)31(38(2,3)4)22-34(47)54-39(5,6)7)53-35-30-13-12-28(52-19-18-44(9)10)20-26(30)14-17-42-35/h12-14,17,20,27,29,31-32H,11,15-16,18-19,21-25H2,1-10H3,(H,43,49)/t27-,29-,31-,32+,41-/m1/s1
InChIKeyLJPVKHGOFXWYAT-GLENXOSVSA-N
MW801.02 g/mol
LogP5.22
Rot. Bonds17

About tert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-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-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 157142961) has the molecular formula C41H60N4O10S and a molecular weight of 801.02 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID157142961
Molecular FormulaC41H60N4O10S
Molecular Weight801.02 g/mol
Exact Mass800.40
IUPAC Nametert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OCCN(C)C)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C41H60N4O10S/c1-11-27-23-41(27,37(49)43-56(50,51)55-40(8)15-16-40)24-33(46)32-21-29(25-45(32)36(48)31(38(2,3)4)22-34(47)54-39(5,6)7)53-35-30-13-12-28(52-19-18-44(9)10)20-26(30)14-17-42-35/h12-14,17,20,27,29,31-32H,11,15-16,18-19,21-25H2,1-10H3,(H,43,49)/t27-,29-,31-,32+,41-/m1/s1
InChIKeyLJPVKHGOFXWYAT-GLENXOSVSA-N
XLogP5.22
TPSA170.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.02
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-propan-2-ylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157416707
tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157178000
tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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
CID 161311924
tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate
CID 159154397
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
tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-7-methoxy-2-propylquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 161464928
tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 159863237
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25212742
trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-5-cyclopropyl-4-oxopentanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 58558628
tert-butyl 2-[[2-ethyl-1-[(1-ethylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 76605131
[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 158273927
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 161343782

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 157142961) is tert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OCCN(C)C)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-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is LJPVKHGOFXWYAT-GLENXOSVSA-N. The full InChI is InChI=1S/C41H60N4O10S/c1-11-27-23-41(27,37(49)43-56(50,51)55-40(8)15-16-40)24-33(46)32-21-29(25-45(32)36(48)31(38(2,3)4)22-34(47)54-39(5,6)7)53-35-30-13-12-28(52-19-18-44(9)10)20-26(30)14-17-42-35/h12-14,17,20,27,29,31-32H,11,15-16,18-19,21-25H2,1-10H3,(H,43,49)/t27-,29-,31-,32+,41-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-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-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 801.02 g/mol, XLogP of 5.22, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S,4R)-4-[6-[2-(dimethylamino)ethoxy]isoquinolin-1-yl]oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 157142961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).