Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
C43H55F4N3O9S — CID 158275327
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtrans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCC[C@@H]1[C@@H]2CC(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F
InChIInChI=1S/C43H55F4N3O9S/c1-7-24-32-18-25(34(24)30(51)21-42(20-27(42)37(44)45)39(54)50-60(55,56)41(5)14-15-41)35(53)26(40(2,3)4)19-33(52)58-31-16-22(31)10-8-9-13-43(46,47)36-38(59-32)49-29-17-23(57-6)11-12-28(29)48-36/h11-12,17,22,24-27,31-32,34,37H,7-10,13-16,18-21H2,1-6H3,(H,50,54)/t22-,24-,25?,26-,27+,31-,32+,34-,42-/m1/s1
InChIKeySBOBEMPDTGWQJU-UNOBJHTLSA-N
MW865.98 g/mol
LogP7.50
Rot. Bonds9
About Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 158275327) has the molecular formula C43H55F4N3O9S and a molecular weight of 865.98 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 158275327 |
| Molecular Formula | C43H55F4N3O9S |
| Molecular Weight | 865.98 g/mol |
| Exact Mass | 865.36 |
| IUPAC Name | trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
| SMILES | CC[C@@H]1[C@@H]2CC(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F |
| InChI | InChI=1S/C43H55F4N3O9S/c1-7-24-32-18-25(34(24)30(51)21-42(20-27(42)37(44)45)39(54)50-60(55,56)41(5)14-15-41)35(53)26(40(2,3)4)19-33(52)58-31-16-22(31)10-8-9-13-43(46,47)36-38(59-32)49-29-17-23(57-6)11-12-28(29)48-36/h11-12,17,22,24-27,31-32,34,37H,7-10,13-16,18-21H2,1-6H3,(H,50,54)/t22-,24-,25?,26-,27+,31-,32+,34-,42-/m1/s1 |
| InChIKey | SBOBEMPDTGWQJU-UNOBJHTLSA-N |
| XLogP | 7.50 |
| TPSA | 167.92 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 60 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 865.98 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 158275327) is trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is CC[C@@H]1[C@@H]2CC(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.
What is the InChIKey of Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is SBOBEMPDTGWQJU-UNOBJHTLSA-N. The full InChI is InChI=1S/C43H55F4N3O9S/c1-7-24-32-18-25(34(24)30(51)21-42(20-27(42)37(44)45)39(54)50-60(55,56)41(5)14-15-41)35(53)26(40(2,3)4)19-33(52)58-31-16-22(31)10-8-9-13-43(46,47)36-38(59-32)49-29-17-23(57-6)11-12-28(29)48-36/h11-12,17,22,24-27,31-32,34,37H,7-10,13-16,18-21H2,1-6H3,(H,50,54)/t22-,24-,25?,26-,27+,31-,32+,34-,42-/m1/s1.
What are the key properties of Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 865.98 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Trans-(1R,2R)-1-[2-[(1S,18R,20R,24S,27R,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158275327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158275327 — identifiers, structure, computed properties (public domain)
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