tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate

C36H47N3O9S — CID 58558702

IUPACtert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H47N3O9S/c1-8-24-18-36(24,34(43)38-49(44,45)26-10-11-26)19-30(40)29-16-25(47-32-27-12-9-21(2)15-23(27)13-14-37-32)20-39(29)33(42)28(22(3)46-7)17-31(41)48-35(4,5)6/h8-9,12-15,22,24-26,28-29H,1,10-11,16-20H2,2-7H3,(H,38,43)/t22-,24-,25-,28+,29+,36-/m1/s1
InChIKeyWWTPLTYBJKJPKN-GTEMMAMESA-N
MW697.85 g/mol
LogP4.03
Rot. Bonds14

About tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate

tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate (PubChem CID 58558702) has the molecular formula C36H47N3O9S and a molecular weight of 697.85 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate
PubChem CID58558702
Molecular FormulaC36H47N3O9S
Molecular Weight697.85 g/mol
Exact Mass697.30
IUPAC Nametert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H47N3O9S/c1-8-24-18-36(24,34(43)38-49(44,45)26-10-11-26)19-30(40)29-16-25(47-32-27-12-9-21(2)15-23(27)13-14-37-32)20-39(29)33(42)28(22(3)46-7)17-31(41)48-35(4,5)6/h8-9,12-15,22,24-26,28-29H,1,10-11,16-20H2,2-7H3,(H,38,43)/t22-,24-,25-,28+,29+,36-/m1/s1
InChIKeyWWTPLTYBJKJPKN-GTEMMAMESA-N
XLogP4.03
TPSA158.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.85
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate with MolForge

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Related Compounds

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 159768004
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
tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
CID 162202354
(2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
CID 160645122
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
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 (3S)-3-[(4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(4-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158011801
bis((2,5-dioxopyrrolidin-1-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);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 160527374
(2,5-dioxopyrrolidin-1-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;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 158609098
bis((2,5-dioxopyrrolidin-1-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);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;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 159062573
trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
CID 147199066
methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558602

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate?
The IUPAC name of tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate (CID 58558702) is tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate?
The canonical SMILES for tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)OC)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate?
The InChIKey is WWTPLTYBJKJPKN-GTEMMAMESA-N. The full InChI is InChI=1S/C36H47N3O9S/c1-8-24-18-36(24,34(43)38-49(44,45)26-10-11-26)19-30(40)29-16-25(47-32-27-12-9-21(2)15-23(27)13-14-37-32)20-39(29)33(42)28(22(3)46-7)17-31(41)48-35(4,5)6/h8-9,12-15,22,24-26,28-29H,1,10-11,16-20H2,2-7H3,(H,38,43)/t22-,24-,25-,28+,29+,36-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate?
tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate has a molecular weight of 697.85 g/mol, XLogP of 4.03, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4-methoxypentanoate is sourced from PubChem (CID 58558702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).