Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
C43H56F4N4O9S — CID 158039962
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtrans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCC[C@@H]1[C@@H]2CN(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]1CC(F)F
InChIInChI=1S/C43H56F4N4O9S/c1-7-26-32-22-51(35(26)30(52)21-42(20-24(42)17-33(44)45)39(55)50-61(56,57)41(5)14-15-41)38(54)27(40(2,3)4)19-34(53)59-31-16-23(31)10-8-9-13-43(46,47)36-37(60-32)49-29-18-25(58-6)11-12-28(29)48-36/h11-12,18,23-24,26-27,31-33,35H,7-10,13-17,19-22H2,1-6H3,(H,50,55)/t23-,24-,26-,27-,31-,32+,35+,42-/m1/s1
InChIKeyRBMBRKXDDLHNRY-CLONRQLASA-N
MW881.00 g/mol
LogP6.89
Rot. Bonds10
About Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 158039962) has the molecular formula C43H56F4N4O9S and a molecular weight of 881.00 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 158039962 |
| Molecular Formula | C43H56F4N4O9S |
| Molecular Weight | 881.00 g/mol |
| Exact Mass | 880.37 |
| IUPAC Name | trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
| SMILES | CC[C@@H]1[C@@H]2CN(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]1CC(F)F |
| InChI | InChI=1S/C43H56F4N4O9S/c1-7-26-32-22-51(35(26)30(52)21-42(20-24(42)17-33(44)45)39(55)50-61(56,57)41(5)14-15-41)38(54)27(40(2,3)4)19-34(53)59-31-16-23(31)10-8-9-13-43(46,47)36-37(60-32)49-29-18-25(58-6)11-12-28(29)48-36/h11-12,18,23-24,26-27,31-33,35H,7-10,13-17,19-22H2,1-6H3,(H,50,55)/t23-,24-,26-,27-,31-,32+,35+,42-/m1/s1 |
| InChIKey | RBMBRKXDDLHNRY-CLONRQLASA-N |
| XLogP | 6.89 |
| TPSA | 171.16 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 61 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 881.00 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 158039962) is trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is CC[C@@H]1[C@@H]2CN(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]1CC(F)F.
What is the InChIKey of Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is RBMBRKXDDLHNRY-CLONRQLASA-N. The full InChI is InChI=1S/C43H56F4N4O9S/c1-7-26-32-22-51(35(26)30(52)21-42(20-24(42)17-33(44)45)39(55)50-61(56,57)41(5)14-15-41)38(54)27(40(2,3)4)19-34(53)59-31-16-23(31)10-8-9-13-43(46,47)36-37(60-32)49-29-18-25(58-6)11-12-28(29)48-36/h11-12,18,23-24,26-27,31-33,35H,7-10,13-17,19-22H2,1-6H3,(H,50,55)/t23-,24-,26-,27-,31-,32+,35+,42-/m1/s1.
What are the key properties of Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 881.00 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158039962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158039962 — identifiers, structure, computed properties (public domain)
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