(3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide

C40H44F2N6O8S — CID 52917516

About (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide

(3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide (PubChem CID 52917516) has the molecular formula C40H44F2N6O8S and a molecular weight of 806.89 g/mol. Its IUPAC name is (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide.

Molecular Properties

• Compound Name: (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide
• PubChem CID: 52917516
• Molecular Formula: C40H44F2N6O8S
• Molecular Weight: 806.89 g/mol
• Exact Mass: 806.29
• IUPAC Name: (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide
• SMILES: O=C1NC2CCCCCCCC3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CN(CC3Oc3nc4ccccc4nc3-c3cccc(c3)/C=C/C(F)(F)CO1)C2=O
• InChI: InChI=1S/C40H44F2N6O8S/c41-39(42)18-17-24-9-8-10-25(19-24)33-35(44-30-13-7-6-12-29(30)43-33)56-32-22-48-21-28(32)34(49)46-40(37(51)47-57(53,54)27-15-16-27)20-26(40)11-4-2-1-3-5-14-31(36(48)50)45-38(52)55-23-39/h6-10,12-13,17-19,26-28,31-32H,1-5,11,14-16,20-23H2,(H,45,52)(H,46,49)(H,47,51)/b18-17+
• InChIKey: GPNMVQSXHZWZST-ISLYRVAYSA-N
• XLogP: 4.49
• 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	806.89
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide?

The IUPAC name of (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide (CID 52917516) is (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide.

What is the SMILES notation for (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide?

The canonical SMILES for (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide is O=C1NC2CCCCCCCC3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CN(CC3Oc3nc4ccccc4nc3-c3cccc(c3)/C=C/C(F)(F)CO1)C2=O.

What is the InChIKey of (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide?

The InChIKey is GPNMVQSXHZWZST-ISLYRVAYSA-N. The full InChI is InChI=1S/C40H44F2N6O8S/c41-39(42)18-17-24-9-8-10-25(19-24)33-35(44-30-13-7-6-12-29(30)43-33)56-32-22-48-21-28(32)34(49)46-40(37(51)47-57(53,54)27-15-16-27)20-26(40)11-4-2-1-3-5-14-31(36(48)50)45-38(52)55-23-39/h6-10,12-13,17-19,26-28,31-32H,1-5,11,14-16,20-23H2,(H,45,52)(H,46,49)(H,47,51)/b18-17+.

What are the key properties of (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide?

(3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide has a molecular weight of 806.89 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,20E,27S,35R,37S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),20-nonaene-37-carboxamide is sourced from PubChem (CID 52917516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).