(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide

C27H34IN5O6S — CID 70642771

IUPAC(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1I
InChIInChI=1S/C27H34IN5O6S/c1-26(2,3)21(29)24(35)33-14-16(39-23-18-7-5-4-6-15(18)10-11-30-23)12-19(33)22(34)31-27(13-20(27)28)25(36)32-40(37,38)17-8-9-17/h4-7,10-11,16-17,19-21H,8-9,12-14,29H2,1-3H3,(H,31,34)(H,32,36)/t16-,19+,20-,21-,27-/m1/s1
InChIKeyVVHWTKOTBDVSHU-FJZFRWACSA-N
MW683.57 g/mol
LogP1.63
Rot. Bonds8

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide (PubChem CID 70642771) has the molecular formula C27H34IN5O6S and a molecular weight of 683.57 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
PubChem CID70642771
Molecular FormulaC27H34IN5O6S
Molecular Weight683.57 g/mol
Exact Mass683.13
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1I
InChIInChI=1S/C27H34IN5O6S/c1-26(2,3)21(29)24(35)33-14-16(39-23-18-7-5-4-6-15(18)10-11-30-23)12-19(33)22(34)31-27(13-20(27)28)25(36)32-40(37,38)17-8-9-17/h4-7,10-11,16-17,19-21H,8-9,12-14,29H2,1-3H3,(H,31,34)(H,32,36)/t16-,19+,20-,21-,27-/m1/s1
InChIKeyVVHWTKOTBDVSHU-FJZFRWACSA-N
XLogP1.63
TPSA160.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.57
LogP ≤ 51.63
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)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595232
tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 89043016
phenyl N-[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 129082466
hexyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595418
(4-methylphenyl) 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 58593827
(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 N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89229026
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 59319289
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3-[methyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate
CID 68612477
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3-(3-methylbut-2-enoylamino)-1-oxopropan-2-yl]carbamate
CID 89121837
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride
CID 161356587

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide (CID 70642771) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide is CC(C)(C)[C@H](N)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1I.
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
The InChIKey is VVHWTKOTBDVSHU-FJZFRWACSA-N. The full InChI is InChI=1S/C27H34IN5O6S/c1-26(2,3)21(29)24(35)33-14-16(39-23-18-7-5-4-6-15(18)10-11-30-23)12-19(33)22(34)31-27(13-20(27)28)25(36)32-40(37,38)17-8-9-17/h4-7,10-11,16-17,19-21H,8-9,12-14,29H2,1-3H3,(H,31,34)(H,32,36)/t16-,19+,20-,21-,27-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide has a molecular weight of 683.57 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 70642771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).