(2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide

C37H39F3N6O7S — CID 121382267

IUPAC(2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)NCCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H39F3N6O7S/c38-37(39,40)23-13-11-21(12-14-23)33-43-30-26-9-5-6-10-29(26)53-31(30)35(44-33)52-24-19-28(32(41)47)46(20-24)36(49)42-17-7-3-1-2-4-8-22-18-27(22)34(48)45-54(50,51)25-15-16-25/h4-6,8-14,22,24-25,27-28H,1-3,7,15-20H2,(H2,41,47)(H,42,49)(H,45,48)/b8-4-/t22-,24-,27+,28+/m1/s1
InChIKeyGNUHBPOVMUGCCJ-ILQIRYSPSA-N
MW768.82 g/mol
LogP5.44
Rot. Bonds14

About (2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide

(2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide (PubChem CID 121382267) has the molecular formula C37H39F3N6O7S and a molecular weight of 768.82 g/mol. Its IUPAC name is (2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide
PubChem CID121382267
Molecular FormulaC37H39F3N6O7S
Molecular Weight768.82 g/mol
Exact Mass768.26
IUPAC Name(2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)NCCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H39F3N6O7S/c38-37(39,40)23-13-11-21(12-14-23)33-43-30-26-9-5-6-10-29(26)53-31(30)35(44-33)52-24-19-28(32(41)47)46(20-24)36(49)42-17-7-3-1-2-4-8-22-18-27(22)34(48)45-54(50,51)25-15-16-25/h4-6,8-14,22,24-25,27-28H,1-3,7,15-20H2,(H2,41,47)(H,42,49)(H,45,48)/b8-4-/t22-,24-,27+,28+/m1/s1
InChIKeyGNUHBPOVMUGCCJ-ILQIRYSPSA-N
XLogP5.44
TPSA186.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.82
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide with MolForge

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Related Compounds

(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
(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
(2S,4R)-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoyl]-4-[[2-(4-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 121382207
methyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382163
trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 58359752
4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide
CID 58359891
trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
CID 58359882
trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 58359927
methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate
CID 88928539
1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 140565381
methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylate
CID 140565379
(2S,4R)-4-[(2-cyclopropyl-8-methyl-[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 121382129

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide (CID 121382267) is (2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide is NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)NCCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide?
The InChIKey is GNUHBPOVMUGCCJ-ILQIRYSPSA-N. The full InChI is InChI=1S/C37H39F3N6O7S/c38-37(39,40)23-13-11-21(12-14-23)33-43-30-26-9-5-6-10-29(26)53-31(30)35(44-33)52-24-19-28(32(41)47)46(20-24)36(49)42-17-7-3-1-2-4-8-22-18-27(22)34(48)45-54(50,51)25-15-16-25/h4-6,8-14,22,24-25,27-28H,1-3,7,15-20H2,(H2,41,47)(H,42,49)(H,45,48)/b8-4-/t22-,24-,27+,28+/m1/s1.
What are the key properties of (2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide?
(2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide has a molecular weight of 768.82 g/mol, XLogP of 5.44, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 121382267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).