(3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide

C40H50F2N6O8S — CID 52916827

About (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide

(3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide (PubChem CID 52916827) has the molecular formula C40H50F2N6O8S and a molecular weight of 812.94 g/mol. Its IUPAC name is (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide.

Molecular Properties

• Compound Name: (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide
• PubChem CID: 52916827
• Molecular Formula: C40H50F2N6O8S
• Molecular Weight: 812.94 g/mol
• Exact Mass: 812.34
• IUPAC Name: (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide
• SMILES: O=C1NC2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CN(CC3Oc3nc4ccccc4nc3C(F)(F)CCCCCC3(CC3)CO1)C2=O
• InChI: InChI=1S/C40H50F2N6O8S/c41-40(42)18-10-4-9-17-38(19-20-38)24-55-37(52)45-30-14-6-3-1-2-5-11-25-21-39(25,36(51)47-57(53,54)26-15-16-26)46-33(49)27-22-48(35(30)50)23-31(27)56-34-32(40)43-28-12-7-8-13-29(28)44-34/h5,7-8,11-13,25-27,30-31H,1-4,6,9-10,14-24H2,(H,45,52)(H,46,49)(H,47,51)/b11-5+
• InChIKey: AJVRKCUZGFBWFI-VZUCSPMQSA-N
• XLogP: 4.77
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	812.94
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide?

The IUPAC name of (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide (CID 52916827) is (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide.

What is the SMILES notation for (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide?

The canonical SMILES for (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide is O=C1NC2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CN(CC3Oc3nc4ccccc4nc3C(F)(F)CCCCCC3(CC3)CO1)C2=O.

What is the InChIKey of (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide?

The InChIKey is AJVRKCUZGFBWFI-VZUCSPMQSA-N. The full InChI is InChI=1S/C40H50F2N6O8S/c41-40(42)18-10-4-9-17-38(19-20-38)24-55-37(52)45-30-14-6-3-1-2-5-11-25-21-39(25,36(51)47-57(53,54)26-15-16-26)46-33(49)27-22-48(35(30)50)23-31(27)56-34-32(40)43-28-12-7-8-13-29(28)44-34/h5,7-8,11-13,25-27,30-31H,1-4,6,9-10,14-24H2,(H,45,52)(H,46,49)(H,47,51)/b11-5+.

What are the key properties of (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide?

(3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide has a molecular weight of 812.94 g/mol, XLogP of 4.77, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,26S,32E,34S,36R)-N-cyclopropylsulfonyl-15,15-difluoro-24,38,41-trioxospiro[4,23-dioxa-1,6,13,25,37-pentazahexacyclo[24.14.1.03,39.05,14.07,12.034,36]hentetraconta-5,7,9,11,13,32-hexaene-21,1'-cyclopropane]-36-carboxamide is sourced from PubChem (CID 52916827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).