tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

C30H38N4O8S — CID 90117987

IUPACtert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C30H38N4O8S/c1-7-19-16-30(19,26(36)33-43(38,39)29(5)11-12-29)32-24(35)23-15-21(17-34(23)27(37)42-28(2,3)4)41-25-22-9-8-20(40-6)14-18(22)10-13-31-25/h7-10,13-14,19,21,23H,1,11-12,15-17H2,2-6H3,(H,32,35)(H,33,36)/t19-,21?,23?,30-/m1/s1
InChIKeyMNAJPXRLWAUNPV-WOTZQQDGSA-N
MW614.72 g/mol
LogP3.06
Rot. Bonds9

About tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (PubChem CID 90117987) has the molecular formula C30H38N4O8S and a molecular weight of 614.72 g/mol. Its IUPAC name is tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
PubChem CID90117987
Molecular FormulaC30H38N4O8S
Molecular Weight614.72 g/mol
Exact Mass614.24
IUPAC Nametert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C30H38N4O8S/c1-7-19-16-30(19,26(36)33-43(38,39)29(5)11-12-29)32-24(35)23-15-21(17-34(23)27(37)42-28(2,3)4)41-25-22-9-8-20(40-6)14-18(22)10-13-31-25/h7-10,13-14,19,21,23H,1,11-12,15-17H2,2-6H3,(H,32,35)(H,33,36)/t19-,21?,23?,30-/m1/s1
InChIKeyMNAJPXRLWAUNPV-WOTZQQDGSA-N
XLogP3.06
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.72
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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 (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58593735
1-[(1R,2S)-1-amino-2-ethenylcyclopropyl]ethanone;tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158708918
tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 89043016
tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163666429
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
[1-[2-[[2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 160738174
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
tert-butyl 2-[[2-ethyl-1-[(1-ethylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 76605131
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;bis(tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);1-ethylcyclopropane-1-sulfonamide;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 161224820
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-(4-methoxyphenyl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 23595730
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (CID 90117987) is tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is MNAJPXRLWAUNPV-WOTZQQDGSA-N. The full InChI is InChI=1S/C30H38N4O8S/c1-7-19-16-30(19,26(36)33-43(38,39)29(5)11-12-29)32-24(35)23-15-21(17-34(23)27(37)42-28(2,3)4)41-25-22-9-8-20(40-6)14-18(22)10-13-31-25/h7-10,13-14,19,21,23H,1,11-12,15-17H2,2-6H3,(H,32,35)(H,33,36)/t19-,21?,23?,30-/m1/s1.
What are the key properties of tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 614.72 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90117987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).