tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

C29H36N4O8S — CID 129082596

IUPACtert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cccc(OC)c23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C29H36N4O8S/c1-6-18-15-29(18,26(35)32-42(37,38)20-10-11-20)31-24(34)21-14-19(16-33(21)27(36)41-28(2,3)4)40-25-23-17(12-13-30-25)8-7-9-22(23)39-5/h6-9,12-13,18-21H,1,10-11,14-16H2,2-5H3,(H,31,34)(H,32,35)/t18?,19-,21+,29?/m1/s1
InChIKeyMCCDRFACTKLYDY-GYYLBCPTSA-N
MW600.69 g/mol
LogP2.67
Rot. Bonds9

About tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (PubChem CID 129082596) has the molecular formula C29H36N4O8S and a molecular weight of 600.69 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
PubChem CID129082596
Molecular FormulaC29H36N4O8S
Molecular Weight600.69 g/mol
Exact Mass600.23
IUPAC Nametert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cccc(OC)c23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C29H36N4O8S/c1-6-18-15-29(18,26(35)32-42(37,38)20-10-11-20)31-24(34)21-14-19(16-33(21)27(36)41-28(2,3)4)40-25-23-17(12-13-30-25)8-7-9-22(23)39-5/h6-9,12-13,18-21H,1,10-11,14-16H2,2-5H3,(H,31,34)(H,32,35)/t18?,19-,21+,29?/m1/s1
InChIKeyMCCDRFACTKLYDY-GYYLBCPTSA-N
XLogP2.67
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 52.67
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)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741
tert-butyl (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897
tert-butyl 4-(5-chloroisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23595736
tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163935025
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-(4-methoxyphenyl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 23595730
(2-methoxyphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593607
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58558715
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 90117987
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58593791
tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 89043016

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (CID 129082596) is tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cccc(OC)c23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is MCCDRFACTKLYDY-GYYLBCPTSA-N. The full InChI is InChI=1S/C29H36N4O8S/c1-6-18-15-29(18,26(35)32-42(37,38)20-10-11-20)31-24(34)21-14-19(16-33(21)27(36)41-28(2,3)4)40-25-23-17(12-13-30-25)8-7-9-22(23)39-5/h6-9,12-13,18-21H,1,10-11,14-16H2,2-5H3,(H,31,34)(H,32,35)/t18?,19-,21+,29?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 600.69 g/mol, XLogP of 2.67, 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)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 129082596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).