tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate

C41H45N5O8S — CID 69267136

IUPACtert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccn3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
InChIInChI=1S/C41H45N5O8S/c1-6-27-24-41(27,37(48)45-55(50,51)40(17-18-40)23-26-12-8-7-9-13-26)44-36(47)34-21-29(25-46(34)38(49)54-39(2,3)4)53-35-22-33(31-14-10-11-19-42-31)43-32-20-28(52-5)15-16-30(32)35/h6-16,19-20,22,27,29,34H,1,17-18,21,23-25H2,2-5H3,(H,44,47)(H,45,48)
InChIKeyWRXXBFDSTMXJRV-UHFFFAOYSA-N
MW767.91 g/mol
LogP5.34
Rot. Bonds12

About tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate

tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate (PubChem CID 69267136) has the molecular formula C41H45N5O8S and a molecular weight of 767.91 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate
PubChem CID69267136
Molecular FormulaC41H45N5O8S
Molecular Weight767.91 g/mol
Exact Mass767.30
IUPAC Nametert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccn3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
InChIInChI=1S/C41H45N5O8S/c1-6-27-24-41(27,37(48)45-55(50,51)40(17-18-40)23-26-12-8-7-9-13-26)44-36(47)34-21-29(25-46(34)38(49)54-39(2,3)4)53-35-22-33(31-14-10-11-19-42-31)43-32-20-28(52-5)15-16-30(32)35/h6-16,19-20,22,27,29,34H,1,17-18,21,23-25H2,2-5H3,(H,44,47)(H,45,48)
InChIKeyWRXXBFDSTMXJRV-UHFFFAOYSA-N
XLogP5.34
TPSA166.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.91
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-N-[(1S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 5277292
N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 20773641
(2S,4R)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(oxane-4-carbonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59997042
(2S,4R)-N-[(1S,2R)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(oxane-4-carbonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 5277261
2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773604
(1R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59412431
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-[(1-butylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142895005
tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773687
tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773681
tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 87439694
tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773734
1-(3,3-dimethylbutanoyl)-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 90955257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate (CID 69267136) is tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate is C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccn3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is WRXXBFDSTMXJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O8S/c1-6-27-24-41(27,37(48)45-55(50,51)40(17-18-40)23-26-12-8-7-9-13-26)44-36(47)34-21-29(25-46(34)38(49)54-39(2,3)4)53-35-22-33(31-14-10-11-19-42-31)43-32-20-28(52-5)15-16-30(32)35/h6-16,19-20,22,27,29,34H,1,17-18,21,23-25H2,2-5H3,(H,44,47)(H,45,48).
What are the key properties of tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 767.91 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 69267136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).