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

C41H50N6O7S — CID 121382161

IUPAC(2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
SMILESCCN(CC)c1ccc(-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)C4CC4)C3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C41H50N6O7S/c1-3-46(4-2)28-19-17-26(18-20-28)39-43-36-31-14-11-12-15-34(31)54-37(36)41(44-39)53-29-24-33(38(42)49)47(25-29)35(48)16-10-8-6-5-7-9-13-27-23-32(27)40(50)45-55(51,52)30-21-22-30/h9,11-15,17-20,27,29-30,32-33H,3-8,10,16,21-25H2,1-2H3,(H2,42,49)(H,45,50)/b13-9-/t27-,29-,32+,33+/m1/s1
InChIKeyRJDHDZIQSYJRDN-MLWDNMMSSA-N
MW770.95 g/mol
LogP5.86
Rot. Bonds18

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

(2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide (PubChem CID 121382161) has the molecular formula C41H50N6O7S and a molecular weight of 770.95 g/mol. Its IUPAC name is (2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
PubChem CID121382161
Molecular FormulaC41H50N6O7S
Molecular Weight770.95 g/mol
Exact Mass770.35
IUPAC Name(2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
SMILESCCN(CC)c1ccc(-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)C4CC4)C3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C41H50N6O7S/c1-3-46(4-2)28-19-17-26(18-20-28)39-43-36-31-14-11-12-15-34(31)54-37(36)41(44-39)53-29-24-33(38(42)49)47(25-29)35(48)16-10-8-6-5-7-9-13-27-23-32(27)40(50)45-55(51,52)30-21-22-30/h9,11-15,17-20,27,29-30,32-33H,3-8,10,16,21-25H2,1-2H3,(H2,42,49)(H,45,50)/b13-9-/t27-,29-,32+,33+/m1/s1
InChIKeyRJDHDZIQSYJRDN-MLWDNMMSSA-N
XLogP5.86
TPSA178.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.95
LogP ≤ 55.86
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)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide (CID 121382161) is (2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide is CCN(CC)c1ccc(-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)C4CC4)C3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of (2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?
The InChIKey is RJDHDZIQSYJRDN-MLWDNMMSSA-N. The full InChI is InChI=1S/C41H50N6O7S/c1-3-46(4-2)28-19-17-26(18-20-28)39-43-36-31-14-11-12-15-34(31)54-37(36)41(44-39)53-29-24-33(38(42)49)47(25-29)35(48)16-10-8-6-5-7-9-13-27-23-32(27)40(50)45-55(51,52)30-21-22-30/h9,11-15,17-20,27,29-30,32-33H,3-8,10,16,21-25H2,1-2H3,(H2,42,49)(H,45,50)/b13-9-/t27-,29-,32+,33+/m1/s1.
What are the key properties of (2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide has a molecular weight of 770.95 g/mol, XLogP of 5.86, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121382161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).