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

C27H33IN4O8S — CID 89043016

IUPACtert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESCOc1ccc2c(O[C@@H]3CC(C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4I)N(C(=O)OC(C)(C)C)C3)nccc2c1
InChIInChI=1S/C27H33IN4O8S/c1-26(2,3)40-25(35)32-14-17(39-23-19-8-5-16(38-4)11-15(19)9-10-29-23)12-20(32)22(33)30-27(13-21(27)28)24(34)31-41(36,37)18-6-7-18/h5,8-11,17-18,20-21H,6-7,12-14H2,1-4H3,(H,30,33)(H,31,34)/t17-,20?,21-,27-/m1/s1
InChIKeyQPLVGVWMDVWORJ-DAYRBQKZSA-N
MW700.55 g/mol
LogP2.67
Rot. Bonds8

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

tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (PubChem CID 89043016) has the molecular formula C27H33IN4O8S and a molecular weight of 700.55 g/mol. Its IUPAC name is tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
PubChem CID89043016
Molecular FormulaC27H33IN4O8S
Molecular Weight700.55 g/mol
Exact Mass700.11
IUPAC Nametert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESCOc1ccc2c(O[C@@H]3CC(C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4I)N(C(=O)OC(C)(C)C)C3)nccc2c1
InChIInChI=1S/C27H33IN4O8S/c1-26(2,3)40-25(35)32-14-17(39-23-19-8-5-16(38-4)11-15(19)9-10-29-23)12-20(32)22(33)30-27(13-21(27)28)24(34)31-41(36,37)18-6-7-18/h5,8-11,17-18,20-21H,6-7,12-14H2,1-4H3,(H,30,33)(H,31,34)/t17-,20?,21-,27-/m1/s1
InChIKeyQPLVGVWMDVWORJ-DAYRBQKZSA-N
XLogP2.67
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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 (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58558715
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)-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
(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-[[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-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 70642771
[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 70863719
tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 129082596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (CID 89043016) is tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is COc1ccc2c(O[C@@H]3CC(C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4I)N(C(=O)OC(C)(C)C)C3)nccc2c1.
What is the InChIKey of tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is QPLVGVWMDVWORJ-DAYRBQKZSA-N. The full InChI is InChI=1S/C27H33IN4O8S/c1-26(2,3)40-25(35)32-14-17(39-23-19-8-5-16(38-4)11-15(19)9-10-29-23)12-20(32)22(33)30-27(13-21(27)28)24(34)31-41(36,37)18-6-7-18/h5,8-11,17-18,20-21H,6-7,12-14H2,1-4H3,(H,30,33)(H,31,34)/t17-,20?,21-,27-/m1/s1.
What are the key properties of tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 700.55 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 89043016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).