(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide

C34H45N3O6S — CID 58558878

IUPAC(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)CCO4)CN1C(C)[C@@H](C)C(C)(C)C)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C34H45N3O6S/c1-7-23-17-34(23,29(38)19-44(40,41)25-9-10-25)36-31(39)28-16-24(18-37(28)21(3)20(2)33(4,5)6)43-32-27-11-8-22-13-15-42-30(22)26(27)12-14-35-32/h7-8,11-12,14,20-21,23-25,28H,1,9-10,13,15-19H2,2-6H3,(H,36,39)/t20-,21?,23-,24-,28+,34-/m1/s1
InChIKeyFKJWFKDZRYIYDK-SFLBZDJDSA-N
MW623.82 g/mol
LogP4.27
Rot. Bonds11

About (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 58558878) has the molecular formula C34H45N3O6S and a molecular weight of 623.82 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID58558878
Molecular FormulaC34H45N3O6S
Molecular Weight623.82 g/mol
Exact Mass623.30
IUPAC Name(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)CCO4)CN1C(C)[C@@H](C)C(C)(C)C)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C34H45N3O6S/c1-7-23-17-34(23,29(38)19-44(40,41)25-9-10-25)36-31(39)28-16-24(18-37(28)21(3)20(2)33(4,5)6)43-32-27-11-8-22-13-15-42-30(22)26(27)12-14-35-32/h7-8,11-12,14,20-21,23-25,28H,1,9-10,13,15-19H2,2-6H3,(H,36,39)/t20-,21?,23-,24-,28+,34-/m1/s1
InChIKeyFKJWFKDZRYIYDK-SFLBZDJDSA-N
XLogP4.27
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.82
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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
(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 58558880
(2S,4R)-N-[(1R,2R)-1-(2-cyclopropylsulfonylacetyl)-2-ethylcyclopropyl]-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 58558906
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58558715
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 N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,2-dihydrofuro[3,2-f]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593831
tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143056234
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 (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741
tert-butyl 4-(5-chloroisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23595736
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595647

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide (CID 58558878) is (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)CCO4)CN1C(C)[C@@H](C)C(C)(C)C)C(=O)CS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FKJWFKDZRYIYDK-SFLBZDJDSA-N. The full InChI is InChI=1S/C34H45N3O6S/c1-7-23-17-34(23,29(38)19-44(40,41)25-9-10-25)36-31(39)28-16-24(18-37(28)21(3)20(2)33(4,5)6)43-32-27-11-8-22-13-15-42-30(22)26(27)12-14-35-32/h7-8,11-12,14,20-21,23-25,28H,1,9-10,13,15-19H2,2-6H3,(H,36,39)/t20-,21?,23-,24-,28+,34-/m1/s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 623.82 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-1-[(3S)-3,4,4-trimethylpentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58558878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).