(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

C33H43N3O8S — CID 58558906

IUPAC(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
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)OCCO4)CN1C(=O)[C@@H](C)C(C)(C)C)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C33H43N3O8S/c1-6-20-16-33(20,27(37)18-45(40,41)22-7-8-22)35-29(38)25-15-21(17-36(25)31(39)19(2)32(3,4)5)44-30-24-9-10-26-28(43-14-13-42-26)23(24)11-12-34-30/h9-12,19-22,25H,6-8,13-18H2,1-5H3,(H,35,38)/t19-,20-,21-,25+,33-/m1/s1
InChIKeyNCIOEYDGIHCNFZ-ZUAZOAOASA-N
MW641.79 g/mol
LogP3.47
Rot. Bonds10

About (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

(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 (PubChem CID 58558906) has the molecular formula C33H43N3O8S and a molecular weight of 641.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58558906
Molecular FormulaC33H43N3O8S
Molecular Weight641.79 g/mol
Exact Mass641.28
IUPAC Name(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
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)OCCO4)CN1C(=O)[C@@H](C)C(C)(C)C)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C33H43N3O8S/c1-6-20-16-33(20,27(37)18-45(40,41)22-7-8-22)35-29(38)25-15-21(17-36(25)31(39)19(2)32(3,4)5)44-30-24-9-10-26-28(43-14-13-42-26)23(24)11-12-34-30/h9-12,19-22,25H,6-8,13-18H2,1-5H3,(H,35,38)/t19-,20-,21-,25+,33-/m1/s1
InChIKeyNCIOEYDGIHCNFZ-ZUAZOAOASA-N
XLogP3.47
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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,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
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)-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
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,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89229078
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58558715
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 70642771
tert-butyl N-[(2S)-6-cyclobutylidene-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohexan-2-yl]carbamate
CID 58001566
1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 68799582
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide
CID 71005449

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)OCCO4)CN1C(=O)[C@@H](C)C(C)(C)C)C(=O)CS(=O)(=O)C1CC1.
What is the InChIKey of (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?
The InChIKey is NCIOEYDGIHCNFZ-ZUAZOAOASA-N. The full InChI is InChI=1S/C33H43N3O8S/c1-6-20-16-33(20,27(37)18-45(40,41)22-7-8-22)35-29(38)25-15-21(17-36(25)31(39)19(2)32(3,4)5)44-30-24-9-10-26-28(43-14-13-42-26)23(24)11-12-34-30/h9-12,19-22,25H,6-8,13-18H2,1-5H3,(H,35,38)/t19-,20-,21-,25+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 641.79 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58558906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).