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

C37H49N3O9S — CID 158011801

IUPACtert-butyl (3S)-3-[(4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(4-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=C[C@@H]1C[C@]1(CC(=O)C1C[C@@H](Oc2ncc(OC)c3ccccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H49N3O9S/c1-9-22-18-37(22,34(44)39-50(45,46)24-14-15-24)19-29(41)28-16-23(48-32-26-13-11-10-12-25(26)30(47-8)20-38-32)21-40(28)33(43)27(35(2,3)4)17-31(42)49-36(5,6)7/h9-13,20,22-24,27-28H,1,14-19,21H2,2-8H3,(H,39,44)/t22-,23-,27-,28?,37-/m1/s1
InChIKeyFEZCUBURQRXIIT-QTSQSPRHSA-N
MW711.88 g/mol
LogP4.75
Rot. Bonds13

About 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

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 (PubChem CID 158011801) has the molecular formula C37H49N3O9S and a molecular weight of 711.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(4-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID158011801
Molecular FormulaC37H49N3O9S
Molecular Weight711.88 g/mol
Exact Mass711.32
IUPAC Nametert-butyl (3S)-3-[(4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(4-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=C[C@@H]1C[C@]1(CC(=O)C1C[C@@H](Oc2ncc(OC)c3ccccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H49N3O9S/c1-9-22-18-37(22,34(44)39-50(45,46)24-14-15-24)19-29(41)28-16-23(48-32-26-13-11-10-12-25(26)30(47-8)20-38-32)21-40(28)33(43)27(35(2,3)4)17-31(42)49-36(5,6)7/h9-13,20,22-24,27-28H,1,14-19,21H2,2-8H3,(H,39,44)/t22-,23-,27-,28?,37-/m1/s1
InChIKeyFEZCUBURQRXIIT-QTSQSPRHSA-N
XLogP4.75
TPSA158.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.88
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 158751396
trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 159853572
trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 160583220
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
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
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
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
methane;bis(trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide);trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 160583218
trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
CID 58359764
(2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
CID 146937011
tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 159326234
tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
CID 162202354

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1C[C@]1(CC(=O)C1C[C@@H](Oc2ncc(OC)c3ccccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 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?
The InChIKey is FEZCUBURQRXIIT-QTSQSPRHSA-N. The full InChI is InChI=1S/C37H49N3O9S/c1-9-22-18-37(22,34(44)39-50(45,46)24-14-15-24)19-29(41)28-16-23(48-32-26-13-11-10-12-25(26)30(47-8)20-38-32)21-40(28)33(43)27(35(2,3)4)17-31(42)49-36(5,6)7/h9-13,20,22-24,27-28H,1,14-19,21H2,2-8H3,(H,39,44)/t22-,23-,27-,28?,37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 711.88 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158011801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).