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

C40H57N3O10S — CID 157416707

IUPACtert-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
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)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C(C)C)CC1
InChIInChI=1S/C40H57N3O10S/c1-11-26-21-39(26,36(47)42-54(48,49)53-40(15-16-40)24(2)3)22-32(44)31-19-28(51-34-29-13-12-27(50-10)18-25(29)14-17-41-34)23-43(31)35(46)30(37(4,5)6)20-33(45)52-38(7,8)9/h12-14,17-18,24,26,28,30-31H,11,15-16,19-23H2,1-10H3,(H,42,47)/t26-,28-,30-,31+,39-/m1/s1
InChIKeyRGQOZPAOSPKUTC-DVQUZGMASA-N
MW771.97 g/mol
LogP5.93
Rot. Bonds15

About 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

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 (PubChem CID 157416707) has the molecular formula C40H57N3O10S and a molecular weight of 771.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157416707
Molecular FormulaC40H57N3O10S
Molecular Weight771.97 g/mol
Exact Mass771.38
IUPAC Nametert-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
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)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C(C)C)CC1
InChIInChI=1S/C40H57N3O10S/c1-11-26-21-39(26,36(47)42-54(48,49)53-40(15-16-40)24(2)3)22-32(44)31-19-28(51-34-29-13-12-27(50-10)18-25(29)14-17-41-34)23-43(31)35(46)30(37(4,5)6)20-33(45)52-38(7,8)9/h12-14,17-18,24,26,28,30-31H,11,15-16,19-23H2,1-10H3,(H,42,47)/t26-,28-,30-,31+,39-/m1/s1
InChIKeyRGQOZPAOSPKUTC-DVQUZGMASA-N
XLogP5.93
TPSA167.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.97
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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 (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 (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-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
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
tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate
CID 147865766
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
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
methyl (2S)-2-[[(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]carbamoylamino]-3-methylbutanoate
CID 58558903

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is RGQOZPAOSPKUTC-DVQUZGMASA-N. The full InChI is InChI=1S/C40H57N3O10S/c1-11-26-21-39(26,36(47)42-54(48,49)53-40(15-16-40)24(2)3)22-32(44)31-19-28(51-34-29-13-12-27(50-10)18-25(29)14-17-41-34)23-43(31)35(46)30(37(4,5)6)20-33(45)52-38(7,8)9/h12-14,17-18,24,26,28,30-31H,11,15-16,19-23H2,1-10H3,(H,42,47)/t26-,28-,30-,31+,39-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 771.97 g/mol, XLogP of 5.93, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157416707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).