Trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
C44H53F4N5O8S — CID 158878913
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtrans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCC(F)(F)c3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F
InChIInChI=1S/C44H53F4N5O8S/c1-22-33-21-53(35(22)31(54)19-43(18-28(43)37(45)46)40(57)52-62(58,59)42(5)12-13-42)39(56)27(41(2,3)4)17-34(55)60-32-16-24-15-26(24)25(32)8-6-7-11-44(47,48)36-38(61-33)51-30-14-23(20-49)9-10-29(30)50-36/h9-10,14,22,24-28,32-33,35,37H,6-8,11-13,15-19,21H2,1-5H3,(H,52,57)/t22-,24+,25-,26+,27-,28+,32-,33+,35+,43-/m1/s1
InChIKeyUKSNOYOHNOUSGZ-DCWQDWRSSA-N
MW887.99 g/mol
LogP6.61
Rot. Bonds7
About Trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
Trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 158878913) has the molecular formula C44H53F4N5O8S and a molecular weight of 887.99 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | Trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 158878913 |
| Molecular Formula | C44H53F4N5O8S |
| Molecular Weight | 887.99 g/mol |
| Exact Mass | 887.36 |
| IUPAC Name | trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
| SMILES | C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCC(F)(F)c3nc4ccc(C#N)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/C44H53F4N5O8S/c1-22-33-21-53(35(22)31(54)19-43(18-28(43)37(45)46)40(57)52-62(58,59)42(5)12-13-42)39(56)27(41(2,3)4)17-34(55)60-32-16-24-15-26(24)25(32)8-6-7-11-44(47,48)36-38(61-33)51-30-14-23(20-49)9-10-29(30)50-36/h9-10,14,22,24-28,32-33,35,37H,6-8,11-13,15-19,21H2,1-5H3,(H,52,57)/t22-,24+,25-,26+,27-,28+,32-,33+,35+,43-/m1/s1 |
| InChIKey | UKSNOYOHNOUSGZ-DCWQDWRSSA-N |
| XLogP | 6.61 |
| TPSA | 185.72 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 887.99 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of Trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of Trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 158878913) is trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for Trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for Trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCC(F)(F)c3nc4ccc(C#N)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-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is UKSNOYOHNOUSGZ-DCWQDWRSSA-N. The full InChI is InChI=1S/C44H53F4N5O8S/c1-22-33-21-53(35(22)31(54)19-43(18-28(43)37(45)46)40(57)52-62(58,59)42(5)12-13-42)39(56)27(41(2,3)4)17-34(55)60-32-16-24-15-26(24)25(32)8-6-7-11-44(47,48)36-38(61-33)51-30-14-23(20-49)9-10-29(30)50-36/h9-10,14,22,24-28,32-33,35,37H,6-8,11-13,15-19,21H2,1-5H3,(H,52,57)/t22-,24+,25-,26+,27-,28+,32-,33+,35+,43-/m1/s1.
What are the key properties of Trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
Trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 887.99 g/mol, XLogP of 6.61, 7 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-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158878913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158878913 — identifiers, structure, computed properties (public domain)
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