(2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide

C40H47N5O8S — CID 121382213

IUPAC(2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(-c2nc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)CCCCCC/C=C\[C@@H]4C[C@@H]4C(=O)NS(=O)(=O)C4(C)CC4)C3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C40H47N5O8S/c1-3-51-27-18-16-25(17-19-27)37-42-34-29-13-10-11-14-32(29)53-35(34)39(43-37)52-28-23-31(36(41)47)45(24-28)33(46)15-9-7-5-4-6-8-12-26-22-30(26)38(48)44-54(49,50)40(2)20-21-40/h8,10-14,16-19,26,28,30-31H,3-7,9,15,20-24H2,1-2H3,(H2,41,47)(H,44,48)/b12-8-/t26-,28-,30+,31+/m1/s1
InChIKeyOSWPIDDCDNNXIG-OVUKNSIOSA-N
MW757.91 g/mol
LogP5.81
Rot. Bonds17

About (2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide (PubChem CID 121382213) has the molecular formula C40H47N5O8S and a molecular weight of 757.91 g/mol. Its IUPAC name is (2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
PubChem CID121382213
Molecular FormulaC40H47N5O8S
Molecular Weight757.91 g/mol
Exact Mass757.31
IUPAC Name(2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(-c2nc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)CCCCCC/C=C\[C@@H]4C[C@@H]4C(=O)NS(=O)(=O)C4(C)CC4)C3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C40H47N5O8S/c1-3-51-27-18-16-25(17-19-27)37-42-34-29-13-10-11-14-32(29)53-35(34)39(43-37)52-28-23-31(36(41)47)45(24-28)33(46)15-9-7-5-4-6-8-12-26-22-30(26)38(48)44-54(49,50)40(2)20-21-40/h8,10-14,16-19,26,28,30-31H,3-7,9,15,20-24H2,1-2H3,(H2,41,47)(H,44,48)/b12-8-/t26-,28-,30+,31+/m1/s1
InChIKeyOSWPIDDCDNNXIG-OVUKNSIOSA-N
XLogP5.81
TPSA184.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.91
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide (CID 121382213) is (2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide is CCOc1ccc(-c2nc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)CCCCCC/C=C\[C@@H]4C[C@@H]4C(=O)NS(=O)(=O)C4(C)CC4)C3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of (2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is OSWPIDDCDNNXIG-OVUKNSIOSA-N. The full InChI is InChI=1S/C40H47N5O8S/c1-3-51-27-18-16-25(17-19-27)37-42-34-29-13-10-11-14-32(29)53-35(34)39(43-37)52-28-23-31(36(41)47)45(24-28)33(46)15-9-7-5-4-6-8-12-26-22-30(26)38(48)44-54(49,50)40(2)20-21-40/h8,10-14,16-19,26,28,30-31H,3-7,9,15,20-24H2,1-2H3,(H2,41,47)(H,44,48)/b12-8-/t26-,28-,30+,31+/m1/s1.
What are the key properties of (2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 757.91 g/mol, XLogP of 5.81, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121382213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).