(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

C49H57N5O9S — CID 5277261

IUPAC(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
SMILESC=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)C1CCOCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
InChIInChI=1S/C49H57N5O9S/c1-6-34-29-49(34,46(58)53-64(59,60)48(21-22-48)28-31-13-9-7-10-14-31)52-44(56)40-26-36(30-54(40)45(57)42(47(2,3)4)51-43(55)33-19-23-62-24-20-33)63-41-27-38(32-15-11-8-12-16-32)50-39-25-35(61-5)17-18-37(39)41/h6-18,25,27,33-34,36,40,42H,1,19-24,26,28-30H2,2-5H3,(H,51,55)(H,52,56)(H,53,58)/t34-,36+,40-,42+,49-/m0/s1
InChIKeyGFHTYEKBYDONQO-XOZORVAVSA-N
MW892.09 g/mol
LogP5.50
Rot. Bonds15

About (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

(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 (PubChem CID 5277261) has the molecular formula C49H57N5O9S and a molecular weight of 892.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5277261
Molecular FormulaC49H57N5O9S
Molecular Weight892.09 g/mol
Exact Mass891.39
IUPAC Name(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
SMILESC=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)C1CCOCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
InChIInChI=1S/C49H57N5O9S/c1-6-34-29-49(34,46(58)53-64(59,60)48(21-22-48)28-31-13-9-7-10-14-31)52-44(56)40-26-36(30-54(40)45(57)42(47(2,3)4)51-43(55)33-19-23-62-24-20-33)63-41-27-38(32-15-11-8-12-16-32)50-39-25-35(61-5)17-18-37(39)41/h6-18,25,27,33-34,36,40,42H,1,19-24,26,28-30H2,2-5H3,(H,51,55)(H,52,56)(H,53,58)/t34-,36+,40-,42+,49-/m0/s1
InChIKeyGFHTYEKBYDONQO-XOZORVAVSA-N
XLogP5.50
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.09
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 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-[(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
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-[(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
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
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
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58736868
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 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
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59997072
[(2R)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68595690
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 5277204
(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 21158183

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)C1CCOCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1.
What is the InChIKey of (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?
The InChIKey is GFHTYEKBYDONQO-XOZORVAVSA-N. The full InChI is InChI=1S/C49H57N5O9S/c1-6-34-29-49(34,46(58)53-64(59,60)48(21-22-48)28-31-13-9-7-10-14-31)52-44(56)40-26-36(30-54(40)45(57)42(47(2,3)4)51-43(55)33-19-23-62-24-20-33)63-41-27-38(32-15-11-8-12-16-32)50-39-25-35(61-5)17-18-37(39)41/h6-18,25,27,33-34,36,40,42H,1,19-24,26,28-30H2,2-5H3,(H,51,55)(H,52,56)(H,53,58)/t34-,36+,40-,42+,49-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 892.09 g/mol, XLogP of 5.50, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5277261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).