(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

C36H45N5O7S — CID 121382129

IUPAC(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
SMILESCc1ccc2oc3c(O[C@@H]4C[C@@H](C(N)=O)N(C(=O)CCCCCC/C=C\[C@@H]5C[C@@H]5C(=O)NS(=O)(=O)C5(C)CC5)C4)nc(C4CC4)nc3c2c1
InChIInChI=1S/C36H45N5O7S/c1-21-11-14-28-26(17-21)30-31(48-28)35(39-33(38-30)22-12-13-22)47-24-19-27(32(37)43)41(20-24)29(42)10-8-6-4-3-5-7-9-23-18-25(23)34(44)40-49(45,46)36(2)15-16-36/h7,9,11,14,17,22-25,27H,3-6,8,10,12-13,15-16,18-20H2,1-2H3,(H2,37,43)(H,40,44)/b9-7-/t23-,24-,25+,27+/m1/s1
InChIKeySLFAHNQCBGHOJP-ALBFRCKZSA-N
MW691.85 g/mol
LogP4.93
Rot. Bonds15

About (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

(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 (PubChem CID 121382129) has the molecular formula C36H45N5O7S and a molecular weight of 691.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121382129
Molecular FormulaC36H45N5O7S
Molecular Weight691.85 g/mol
Exact Mass691.30
IUPAC Name(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
SMILESCc1ccc2oc3c(O[C@@H]4C[C@@H](C(N)=O)N(C(=O)CCCCCC/C=C\[C@@H]5C[C@@H]5C(=O)NS(=O)(=O)C5(C)CC5)C4)nc(C4CC4)nc3c2c1
InChIInChI=1S/C36H45N5O7S/c1-21-11-14-28-26(17-21)30-31(48-28)35(39-33(38-30)22-12-13-22)47-24-19-27(32(37)43)41(20-24)29(42)10-8-6-4-3-5-7-9-23-18-25(23)34(44)40-49(45,46)36(2)15-16-36/h7,9,11,14,17,22-25,27H,3-6,8,10,12-13,15-16,18-20H2,1-2H3,(H2,37,43)(H,40,44)/b9-7-/t23-,24-,25+,27+/m1/s1
InChIKeySLFAHNQCBGHOJP-ALBFRCKZSA-N
XLogP4.93
TPSA174.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.85
LogP ≤ 54.93
H-Bond Donors ≤ 52
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2oc3c(O[C@@H]4C[C@@H](C(N)=O)N(C(=O)CCCCCC/C=C\[C@@H]5C[C@@H]5C(=O)NS(=O)(=O)C5(C)CC5)C4)nc(C4CC4)nc3c2c1.
What is the InChIKey of (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?
The InChIKey is SLFAHNQCBGHOJP-ALBFRCKZSA-N. The full InChI is InChI=1S/C36H45N5O7S/c1-21-11-14-28-26(17-21)30-31(48-28)35(39-33(38-30)22-12-13-22)47-24-19-27(32(37)43)41(20-24)29(42)10-8-6-4-3-5-7-9-23-18-25(23)34(44)40-49(45,46)36(2)15-16-36/h7,9,11,14,17,22-25,27H,3-6,8,10,12-13,15-16,18-20H2,1-2H3,(H2,37,43)(H,40,44)/b9-7-/t23-,24-,25+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 691.85 g/mol, XLogP of 4.93, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121382129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).