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

C32H42N4O7 — CID 89229078

IUPACtert-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
SMILESC=C[C@@H]1C[C@H]1NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)OCCO4)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H42N4O7/c1-8-18-15-22(18)34-27(37)23-16-19(17-36(23)29(38)26(31(2,3)4)35-30(39)43-32(5,6)7)42-28-21-9-10-24-25(41-14-13-40-24)20(21)11-12-33-28/h8-12,18-19,22-23,26H,1,13-17H2,2-7H3,(H,34,37)(H,35,39)/t18-,19-,22-,23+,26-/m1/s1
InChIKeyLNBOVTWFQHIHRE-OJXNNBMVSA-N
MW594.71 g/mol
LogP3.98
Rot. Bonds7

About 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

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 (PubChem CID 89229078) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID89229078
Molecular FormulaC32H42N4O7
Molecular Weight594.71 g/mol
Exact Mass594.31
IUPAC Nametert-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
SMILESC=C[C@@H]1C[C@H]1NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)OCCO4)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H42N4O7/c1-8-18-15-22(18)34-27(37)23-16-19(17-36(23)29(38)26(31(2,3)4)35-30(39)43-32(5,6)7)42-28-21-9-10-24-25(41-14-13-40-24)20(21)11-12-33-28/h8-12,18-19,22-23,26H,1,13-17H2,2-7H3,(H,34,37)(H,35,39)/t18-,19-,22-,23+,26-/m1/s1
InChIKeyLNBOVTWFQHIHRE-OJXNNBMVSA-N
XLogP3.98
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 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)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-methylsulfanyl-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593899
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
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595557
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 147357439
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-hydroxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 135765467
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-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88872027
(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
potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide
CID 131801083
(2R)-1-[[(2S,4R)-4-[7-(dimethylamino)quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1C[C@H]1NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)OCCO4)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LNBOVTWFQHIHRE-OJXNNBMVSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-8-18-15-22(18)34-27(37)23-16-19(17-36(23)29(38)26(31(2,3)4)35-30(39)43-32(5,6)7)42-28-21-9-10-24-25(41-14-13-40-24)20(21)11-12-33-28/h8-12,18-19,22-23,26H,1,13-17H2,2-7H3,(H,34,37)(H,35,39)/t18-,19-,22-,23+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 594.71 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89229078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).