(4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide
C51H66N8O8 — CID 161094806
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide
SMILESCCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CC[C@H]3NC(=O)CN[C@@H]13)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C51H66N8O8/c1-9-58-41-17-14-31-24-36(41)37(46(58)34-12-10-18-52-43(34)29(4)66-8)25-51(5,6)27-67-50(65)39-13-11-19-59(56-39)49(64)40(22-30-20-32(31)23-33(60)21-30)55-47(62)45(28(2)3)57(7)48(63)35-15-16-38-44(35)53-26-42(61)54-38/h10,12,14,17-18,20-21,23-24,28-29,35,38-40,44-45,53,56,60H,9,11,13,15-16,19,22,25-27H2,1-8H3,(H,54,61)(H,55,62)/t29-,35-,38+,39-,40-,44-,45-/m0/s1
InChIKeyUHQODYQFTDAQOY-PFKZKECKSA-N
MW919.14 g/mol
LogP4.80
Rot. Bonds9
About (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide
(4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide (PubChem CID 161094806) has the molecular formula C51H66N8O8 and a molecular weight of 919.14 g/mol. Its IUPAC name is (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide.
Molecular Properties
| Compound Name | (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide |
|---|---|
| PubChem CID | 161094806 |
| Molecular Formula | C51H66N8O8 |
| Molecular Weight | 919.14 g/mol |
| Exact Mass | 918.50 |
| IUPAC Name | (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide |
| SMILES | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CC[C@H]3NC(=O)CN[C@@H]13)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
| InChI | InChI=1S/C51H66N8O8/c1-9-58-41-17-14-31-24-36(41)37(46(58)34-12-10-18-52-43(34)29(4)66-8)25-51(5,6)27-67-50(65)39-13-11-19-59(56-39)49(64)40(22-30-20-32(31)23-33(60)21-30)55-47(62)45(28(2)3)57(7)48(63)35-15-16-38-44(35)53-26-42(61)54-38/h10,12,14,17-18,20-21,23-24,28-29,35,38-40,44-45,53,56,60H,9,11,13,15-16,19,22,25-27H2,1-8H3,(H,54,61)(H,55,62)/t29-,35-,38+,39-,40-,44-,45-/m0/s1 |
| InChIKey | UHQODYQFTDAQOY-PFKZKECKSA-N |
| XLogP | 4.80 |
| TPSA | 196.46 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 67 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 919.14 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide?
The IUPAC name of (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide (CID 161094806) is (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide.
What is the SMILES notation for (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide?
The canonical SMILES for (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CC[C@H]3NC(=O)CN[C@@H]13)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.
What is the InChIKey of (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide?
The InChIKey is UHQODYQFTDAQOY-PFKZKECKSA-N. The full InChI is InChI=1S/C51H66N8O8/c1-9-58-41-17-14-31-24-36(41)37(46(58)34-12-10-18-52-43(34)29(4)66-8)25-51(5,6)27-67-50(65)39-13-11-19-59(56-39)49(64)40(22-30-20-32(31)23-33(60)21-30)55-47(62)45(28(2)3)57(7)48(63)35-15-16-38-44(35)53-26-42(61)54-38/h10,12,14,17-18,20-21,23-24,28-29,35,38-40,44-45,53,56,60H,9,11,13,15-16,19,22,25-27H2,1-8H3,(H,54,61)(H,55,62)/t29-,35-,38+,39-,40-,44-,45-/m0/s1.
What are the key properties of (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide?
(4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide has a molecular weight of 919.14 g/mol, XLogP of 4.80, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide is sourced from PubChem (CID 161094806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161094806 — identifiers, structure, computed properties (public domain)
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