tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

C30H37N3O8S — CID 58558715

IUPACtert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C30H37N3O8S/c1-6-19-15-30(19,25(34)17-42(37,38)22-8-9-22)32-26(35)24-14-21(16-33(24)28(36)41-29(2,3)4)40-27-23-10-7-20(39-5)13-18(23)11-12-31-27/h6-7,10-13,19,21-22,24H,1,8-9,14-17H2,2-5H3,(H,32,35)/t19-,21-,24+,30-/m1/s1
InChIKeyDFDDSIWYTOUUMM-LYXCCJAXSA-N
MW599.71 g/mol
LogP3.21
Rot. Bonds10

About tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (PubChem CID 58558715) has the molecular formula C30H37N3O8S and a molecular weight of 599.71 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
PubChem CID58558715
Molecular FormulaC30H37N3O8S
Molecular Weight599.71 g/mol
Exact Mass599.23
IUPAC Nametert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C30H37N3O8S/c1-6-19-15-30(19,25(34)17-42(37,38)22-8-9-22)32-26(35)24-14-21(16-33(24)28(36)41-29(2,3)4)40-27-23-10-7-20(39-5)13-18(23)11-12-31-27/h6-7,10-13,19,21-22,24H,1,8-9,14-17H2,2-5H3,(H,32,35)/t19-,21-,24+,30-/m1/s1
InChIKeyDFDDSIWYTOUUMM-LYXCCJAXSA-N
XLogP3.21
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558688
tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 157085454
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 (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 89043016
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate
CID 162081715
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 (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58593735
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
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
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (CID 58558715) is tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is DFDDSIWYTOUUMM-LYXCCJAXSA-N. The full InChI is InChI=1S/C30H37N3O8S/c1-6-19-15-30(19,25(34)17-42(37,38)22-8-9-22)32-26(35)24-14-21(16-33(24)28(36)41-29(2,3)4)40-27-23-10-7-20(39-5)13-18(23)11-12-31-27/h6-7,10-13,19,21-22,24H,1,8-9,14-17H2,2-5H3,(H,32,35)/t19-,21-,24+,30-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 599.71 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58558715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).