(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C23H29IN4O6S — CID 70298540

IUPAC(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
SMILESCC[C@](CI)(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C23H29IN4O6S/c1-3-23(13-24,22(30)28-35(31,32)17-5-6-17)27-20(29)19-11-16(12-26-19)34-21-18-7-4-15(33-2)10-14(18)8-9-25-21/h4,7-10,16-17,19,26H,3,5-6,11-13H2,1-2H3,(H,27,29)(H,28,30)/t16-,19+,23-/m1/s1
InChIKeyXWBXOKVWCAXVQY-BVZALQNUSA-N
MW616.48 g/mol
LogP1.66
Rot. Bonds10

About (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 70298540) has the molecular formula C23H29IN4O6S and a molecular weight of 616.48 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
PubChem CID70298540
Molecular FormulaC23H29IN4O6S
Molecular Weight616.48 g/mol
Exact Mass616.09
IUPAC Name(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
SMILESCC[C@](CI)(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C23H29IN4O6S/c1-3-23(13-24,22(30)28-35(31,32)17-5-6-17)27-20(29)19-11-16(12-26-19)34-21-18-7-4-15(33-2)10-14(18)8-9-25-21/h4,7-10,16-17,19,26H,3,5-6,11-13H2,1-2H3,(H,27,29)(H,28,30)/t16-,19+,23-/m1/s1
InChIKeyXWBXOKVWCAXVQY-BVZALQNUSA-N
XLogP1.66
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.48
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone
CID 144619719
tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 89043016
(2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
CID 160645122
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 58593824
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 123741234
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 58001671
(2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride
CID 160642898
[(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 N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 69487947
(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 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
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423495

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 70298540) is (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is CC[C@](CI)(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is XWBXOKVWCAXVQY-BVZALQNUSA-N. The full InChI is InChI=1S/C23H29IN4O6S/c1-3-23(13-24,22(30)28-35(31,32)17-5-6-17)27-20(29)19-11-16(12-26-19)34-21-18-7-4-15(33-2)10-14(18)8-9-25-21/h4,7-10,16-17,19,26H,3,5-6,11-13H2,1-2H3,(H,27,29)(H,28,30)/t16-,19+,23-/m1/s1.
What are the key properties of (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 616.48 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 70298540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).