tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

C35H37N5O7S — CID 58593867

IUPACtert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C#N)cc3)cc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H37N5O7S/c1-5-24-18-35(24,32(42)39-48(44,45)26-14-15-26)38-30(41)29-17-25(20-40(29)33(43)47-34(2,3)4)46-31-27-9-7-6-8-23(27)16-28(37-31)22-12-10-21(19-36)11-13-22/h5-13,16,24-26,29H,1,14-15,17-18,20H2,2-4H3,(H,38,41)(H,39,42)/t24-,25-,29+,35-/m1/s1
InChIKeyPXFFMDNASDOUCB-OWYJVQLKSA-N
MW671.78 g/mol
LogP4.20
Rot. Bonds9

About tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58593867) has the molecular formula C35H37N5O7S and a molecular weight of 671.78 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID58593867
Molecular FormulaC35H37N5O7S
Molecular Weight671.78 g/mol
Exact Mass671.24
IUPAC Nametert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C#N)cc3)cc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H37N5O7S/c1-5-24-18-35(24,32(42)39-48(44,45)26-14-15-26)38-30(41)29-17-25(20-40(29)33(43)47-34(2,3)4)46-31-27-9-7-6-8-23(27)16-28(37-31)22-12-10-21(19-36)11-13-22/h5-13,16,24-26,29H,1,14-15,17-18,20H2,2-4H3,(H,38,41)(H,39,42)/t24-,25-,29+,35-/m1/s1
InChIKeyPXFFMDNASDOUCB-OWYJVQLKSA-N
XLogP4.20
TPSA167.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.78
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-(4-methoxyphenyl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 23595730
tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163935025
tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate
CID 58683462
tert-butyl (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741
tert-butyl 4-(5-chloroisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23595736
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58593735
tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 129082596
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-pyridin-4-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58736847
tert-butyl N-[1-[4-(3-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595618
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3-[methyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate
CID 68612477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58593867) is tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C#N)cc3)cc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PXFFMDNASDOUCB-OWYJVQLKSA-N. The full InChI is InChI=1S/C35H37N5O7S/c1-5-24-18-35(24,32(42)39-48(44,45)26-14-15-26)38-30(41)29-17-25(20-40(29)33(43)47-34(2,3)4)46-31-27-9-7-6-8-23(27)16-28(37-31)22-12-10-21(19-36)11-13-22/h5-13,16,24-26,29H,1,14-15,17-18,20H2,2-4H3,(H,38,41)(H,39,42)/t24-,25-,29+,35-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 671.78 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58593867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).