24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
C41H56F2N6O9S — CID 123211996
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
SMILESCCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3(C)CC3CCCCCc3nc4ccc(OC)cc4nc3O2)C1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C(F)F
InChIInChI=1S/C41H56F2N6O9S/c1-8-24-29-21-49(30(24)33(50)47-41(20-25(41)32(42)43)36(52)48-59(54,55)39(5)16-17-39)35(51)31(38(2,3)4)46-37(53)58-40(6)19-22(40)12-10-9-11-13-27-34(57-29)45-28-18-23(56-7)14-15-26(28)44-27/h14-15,18,22,24-25,29-32H,8-13,16-17,19-21H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)
InChIKeyVMGOKTPXOTUEQQ-UHFFFAOYSA-N
MW846.99 g/mol
LogP4.80
Rot. Bonds8
About 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide (PubChem CID 123211996) has the molecular formula C41H56F2N6O9S and a molecular weight of 846.99 g/mol. Its IUPAC name is 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide.
Molecular Properties
| Compound Name | 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide |
|---|---|
| PubChem CID | 123211996 |
| Molecular Formula | C41H56F2N6O9S |
| Molecular Weight | 846.99 g/mol |
| Exact Mass | 846.38 |
| IUPAC Name | 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide |
| SMILES | CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3(C)CC3CCCCCc3nc4ccc(OC)cc4nc3O2)C1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C(F)F |
| InChI | InChI=1S/C41H56F2N6O9S/c1-8-24-29-21-49(30(24)33(50)47-41(20-25(41)32(42)43)36(52)48-59(54,55)39(5)16-17-39)35(51)31(38(2,3)4)46-37(53)58-40(6)19-22(40)12-10-9-11-13-27-34(57-29)45-28-18-23(56-7)14-15-26(28)44-27/h14-15,18,22,24-25,29-32H,8-13,16-17,19-21H2,1-7H3,(H,46,53)(H,47,50)(H,48,52) |
| InChIKey | VMGOKTPXOTUEQQ-UHFFFAOYSA-N |
| XLogP | 4.80 |
| TPSA | 195.22 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 59 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 846.99 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?
The IUPAC name of 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide (CID 123211996) is 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide.
What is the SMILES notation for 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?
The canonical SMILES for 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide is CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3(C)CC3CCCCCc3nc4ccc(OC)cc4nc3O2)C1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C(F)F.
What is the InChIKey of 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?
The InChIKey is VMGOKTPXOTUEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56F2N6O9S/c1-8-24-29-21-49(30(24)33(50)47-41(20-25(41)32(42)43)36(52)48-59(54,55)39(5)16-17-39)35(51)31(38(2,3)4)46-37(53)58-40(6)19-22(40)12-10-9-11-13-27-34(57-29)45-28-18-23(56-7)14-15-26(28)44-27/h14-15,18,22,24-25,29-32H,8-13,16-17,19-21H2,1-7H3,(H,46,53)(H,47,50)(H,48,52).
What are the key properties of 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?
24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide has a molecular weight of 846.99 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide is sourced from PubChem (CID 123211996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123211996 — identifiers, structure, computed properties (public domain)
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