(2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
C46H62N4O9S — CID 158052418
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1CC1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1CN1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C46H62N4O9S/c1-6-30-25-46(30,43(54)48-60(55,56)45(5)16-17-45)26-38(51)37-23-31-27-50(37)42(53)35(44(2,3)4)24-40(52)59-39-22-29(39)12-8-7-9-14-33-34(28-49-18-20-57-21-19-49)32-13-10-11-15-36(32)47-41(33)58-31/h6,10-11,13,15,29-31,35,37,39H,1,7-9,12,14,16-28H2,2-5H3,(H,48,54)/t29-,30-,31-,35-,37+,39-,46?/m1/s1
InChIKeyFJQIDDPJKCZRRD-CACACTKESA-N
MW847.09 g/mol
LogP5.67
Rot. Bonds9
About (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
(2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 158052418) has the molecular formula C46H62N4O9S and a molecular weight of 847.09 g/mol. Its IUPAC name is (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 158052418 |
| Molecular Formula | C46H62N4O9S |
| Molecular Weight | 847.09 g/mol |
| Exact Mass | 846.42 |
| IUPAC Name | (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
| SMILES | C=C[C@@H]1CC1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1CN1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1 |
| InChI | InChI=1S/C46H62N4O9S/c1-6-30-25-46(30,43(54)48-60(55,56)45(5)16-17-45)26-38(51)37-23-31-27-50(37)42(53)35(44(2,3)4)24-40(52)59-39-22-29(39)12-8-7-9-14-33-34(28-49-18-20-57-21-19-49)32-13-10-11-15-36(32)47-41(33)58-31/h6,10-11,13,15,29-31,35,37,39H,1,7-9,12,14,16-28H2,2-5H3,(H,48,54)/t29-,30-,31-,35-,37+,39-,46?/m1/s1 |
| InChIKey | FJQIDDPJKCZRRD-CACACTKESA-N |
| XLogP | 5.67 |
| TPSA | 161.51 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 | 847.09 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 158052418) is (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C=C[C@@H]1CC1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1CN1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is FJQIDDPJKCZRRD-CACACTKESA-N. The full InChI is InChI=1S/C46H62N4O9S/c1-6-30-25-46(30,43(54)48-60(55,56)45(5)16-17-45)26-38(51)37-23-31-27-50(37)42(53)35(44(2,3)4)24-40(52)59-39-22-29(39)12-8-7-9-14-33-34(28-49-18-20-57-21-19-49)32-13-10-11-15-36(32)47-41(33)58-31/h6,10-11,13,15,29-31,35,37,39H,1,7-9,12,14,16-28H2,2-5H3,(H,48,54)/t29-,30-,31-,35-,37+,39-,46?/m1/s1.
What are the key properties of (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
(2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 847.09 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158052418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158052418 — identifiers, structure, computed properties (public domain)
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