Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
C42H58F2N4O9S — CID 159962316
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESC.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C
InChIInChI=1S/C41H54F2N4O9S.CH4/c1-22-32-21-47(34(22)30(48)20-41(19-26(41)35(42)43)38(51)46-57(52,53)40(5)14-15-40)37(50)25(39(2,3)4)18-33(49)55-31-16-23(31)10-8-7-9-11-28-36(56-32)45-29-17-24(54-6)12-13-27(29)44-28;/h12-13,17,22-23,25-26,31-32,34-35H,7-11,14-16,18-21H2,1-6H3,(H,46,51);1H4/t22-,23-,25-,26+,31-,32+,34+,41-;/m1./s1
InChIKeyODMJRHIVGBGFHT-CUPIFLLQSA-N
MW833.01 g/mol
LogP6.20
Rot. Bonds8
About Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 159962316) has the molecular formula C42H58F2N4O9S and a molecular weight of 833.01 g/mol. Its IUPAC name is methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 159962316 |
| Molecular Formula | C42H58F2N4O9S |
| Molecular Weight | 833.01 g/mol |
| Exact Mass | 832.39 |
| IUPAC Name | methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
| SMILES | C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C |
| InChI | InChI=1S/C41H54F2N4O9S.CH4/c1-22-32-21-47(34(22)30(48)20-41(19-26(41)35(42)43)38(51)46-57(52,53)40(5)14-15-40)37(50)25(39(2,3)4)18-33(49)55-31-16-23(31)10-8-7-9-11-28-36(56-32)45-29-17-24(54-6)12-13-27(29)44-28;/h12-13,17,22-23,25-26,31-32,34-35H,7-11,14-16,18-21H2,1-6H3,(H,46,51);1H4/t22-,23-,25-,26+,31-,32+,34+,41-;/m1./s1 |
| InChIKey | ODMJRHIVGBGFHT-CUPIFLLQSA-N |
| XLogP | 6.20 |
| TPSA | 171.16 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 58 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 833.01 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 159962316) is methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C.
What is the InChIKey of Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is ODMJRHIVGBGFHT-CUPIFLLQSA-N. The full InChI is InChI=1S/C41H54F2N4O9S.CH4/c1-22-32-21-47(34(22)30(48)20-41(19-26(41)35(42)43)38(51)46-57(52,53)40(5)14-15-40)37(50)25(39(2,3)4)18-33(49)55-31-16-23(31)10-8-7-9-11-28-36(56-32)45-29-17-24(54-6)12-13-27(29)44-28;/h12-13,17,22-23,25-26,31-32,34-35H,7-11,14-16,18-21H2,1-6H3,(H,46,51);1H4/t22-,23-,25-,26+,31-,32+,34+,41-;/m1./s1.
What are the key properties of Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 833.01 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 159962316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159962316 — identifiers, structure, computed properties (public domain)
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