(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C44H55N5O8S — CID 59450716

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C44H55N5O8S/c1-7-29-26-44(29,41(53)47-58(54,55)43(5)18-19-43)46-39(51)36-23-31(27-49(36)40(52)33(42(2,3)4)24-38(50)48-20-12-9-13-21-48)57-37-25-34(28-14-10-8-11-15-28)45-35-22-30(56-6)16-17-32(35)37/h7-8,10-11,14-17,22,25,29,31,33,36H,1,9,12-13,18-21,23-24,26-27H2,2-6H3,(H,46,51)(H,47,53)/t29-,31+,33+,36-,44+/m0/s1
InChIKeyCINTYSOALBDVHJ-OCLVVKCGSA-N
MW814.02 g/mol
LogP5.38
Rot. Bonds13

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 59450716) has the molecular formula C44H55N5O8S and a molecular weight of 814.02 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID59450716
Molecular FormulaC44H55N5O8S
Molecular Weight814.02 g/mol
Exact Mass813.38
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C44H55N5O8S/c1-7-29-26-44(29,41(53)47-58(54,55)43(5)18-19-43)46-39(51)36-23-31(27-49(36)40(52)33(42(2,3)4)24-38(50)48-20-12-9-13-21-48)57-37-25-34(28-14-10-8-11-15-28)45-35-22-30(56-6)16-17-32(35)37/h7-8,10-11,14-17,22,25,29,31,33,36H,1,9,12-13,18-21,23-24,26-27H2,2-6H3,(H,46,51)(H,47,53)/t29-,31+,33+,36-,44+/m0/s1
InChIKeyCINTYSOALBDVHJ-OCLVVKCGSA-N
XLogP5.38
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.02
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450691
(2S,4R)-N-[(1R,2R)-1-(benzylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450831
1-(3,3-dimethylbutanoyl)-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 90955257
4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90099923
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-4-oxo-4-piperidin-1-yl-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide
CID 59450671
4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90099933
4-[(3R,5S)-5-[[(1R,2S)-1-[(1-chlorocyclopropyl)-sulfinatocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100872
4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100291
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(6-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450753
1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 123749401
tert-butyl (1S,4S)-5-[(3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59450689
1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24949939

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 59450716) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is CINTYSOALBDVHJ-OCLVVKCGSA-N. The full InChI is InChI=1S/C44H55N5O8S/c1-7-29-26-44(29,41(53)47-58(54,55)43(5)18-19-43)46-39(51)36-23-31(27-49(36)40(52)33(42(2,3)4)24-38(50)48-20-12-9-13-21-48)57-37-25-34(28-14-10-8-11-15-28)45-35-22-30(56-6)16-17-32(35)37/h7-8,10-11,14-17,22,25,29,31,33,36H,1,9,12-13,18-21,23-24,26-27H2,2-6H3,(H,46,51)(H,47,53)/t29-,31+,33+,36-,44+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 814.02 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59450716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).