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

C44H53N7O8S — CID 59450866

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylimidazol-4-yl)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)c1cn(C)cn1
InChIInChI=1S/C44H53N7O8S/c1-7-29-24-44(29,42(55)48-60(56,57)38-26-49(5)27-45-38)47-40(53)36-21-31(25-51(36)41(54)33(43(2,3)4)22-39(52)50-18-12-9-13-19-50)59-37-23-34(28-14-10-8-11-15-28)46-35-20-30(58-6)16-17-32(35)37/h7-8,10-11,14-17,20,23,26-27,29,31,33,36H,1,9,12-13,18-19,21-22,24-25H2,2-6H3,(H,47,53)(H,48,55)/t29-,31+,33+,36-,44+/m0/s1
InChIKeyOAFBSSBEZXTAOX-OCLVVKCGSA-N
MW840.02 g/mol
LogP4.62
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-methylimidazol-4-yl)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-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 59450866) has the molecular formula C44H53N7O8S and a molecular weight of 840.02 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-methylimidazol-4-yl)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-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID59450866
Molecular FormulaC44H53N7O8S
Molecular Weight840.02 g/mol
Exact Mass839.37
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylimidazol-4-yl)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)c1cn(C)cn1
InChIInChI=1S/C44H53N7O8S/c1-7-29-24-44(29,42(55)48-60(56,57)38-26-49(5)27-45-38)47-40(53)36-21-31(25-51(36)41(54)33(43(2,3)4)22-39(52)50-18-12-9-13-19-50)59-37-23-34(28-14-10-8-11-15-28)46-35-20-30(58-6)16-17-32(35)37/h7-8,10-11,14-17,20,23,26-27,29,31,33,36H,1,9,12-13,18-19,21-22,24-25H2,2-6H3,(H,47,53)(H,48,55)/t29-,31+,33+,36-,44+/m0/s1
InChIKeyOAFBSSBEZXTAOX-OCLVVKCGSA-N
XLogP4.62
TPSA182.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.02
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide with MolForge

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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-methylimidazol-4-yl)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-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 59450866) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylimidazol-4-yl)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-methylimidazol-4-yl)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-methylimidazol-4-yl)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)c1cn(C)cn1.
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-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is OAFBSSBEZXTAOX-OCLVVKCGSA-N. The full InChI is InChI=1S/C44H53N7O8S/c1-7-29-24-44(29,42(55)48-60(56,57)38-26-49(5)27-45-38)47-40(53)36-21-31(25-51(36)41(54)33(43(2,3)4)22-39(52)50-18-12-9-13-19-50)59-37-23-34(28-14-10-8-11-15-28)46-35-20-30(58-6)16-17-32(35)37/h7-8,10-11,14-17,20,23,26-27,29,31,33,36H,1,9,12-13,18-19,21-22,24-25H2,2-6H3,(H,47,53)(H,48,55)/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-methylimidazol-4-yl)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-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 840.02 g/mol, XLogP of 4.62, 13 rotatable bonds, 2 hydrogen bond donors, and 11 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-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59450866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).