Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate
C52H66N8O10 — CID 170057842
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate
SMILESCCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)N3C[C@H]3C(=O)OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C52H66N8O10/c1-9-58-42-13-12-32-23-37(42)38(45(58)39-25-53-16-14-34(39)28-68-7)24-52(4,5)29-70-49(65)40-11-10-17-60(55-40)48(64)41(21-31-19-35(32)22-36(61)20-31)54-46(62)44(30(2)3)56(6)47(63)33-15-18-57(26-33)51(67)59-27-43(59)50(66)69-8/h12-14,16,19-20,22-23,25,30,33,40-41,43-44,55,61H,9-11,15,17-18,21,24,26-29H2,1-8H3,(H,54,62)/t33-,40-,41-,43-,44?,59?/m0/s1
InChIKeyPSSSNRKIWJRRGV-YFODULHNSA-N
MW963.15 g/mol
LogP4.67
Rot. Bonds10
About Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate
Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate (PubChem CID 170057842) has the molecular formula C52H66N8O10 and a molecular weight of 963.15 g/mol. Its IUPAC name is methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate.
Molecular Properties
| Compound Name | Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate |
|---|---|
| PubChem CID | 170057842 |
| Molecular Formula | C52H66N8O10 |
| Molecular Weight | 963.15 g/mol |
| Exact Mass | 962.49 |
| IUPAC Name | methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate |
| SMILES | CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)N3C[C@H]3C(=O)OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
| InChI | InChI=1S/C52H66N8O10/c1-9-58-42-13-12-32-23-37(42)38(45(58)39-25-53-16-14-34(39)28-68-7)24-52(4,5)29-70-49(65)40-11-10-17-60(55-40)48(64)41(21-31-19-35(32)22-36(61)20-31)54-46(62)44(30(2)3)56(6)47(63)33-15-18-57(26-33)51(67)59-27-43(59)50(66)69-8/h12-14,16,19-20,22-23,25,30,33,40-41,43-44,55,61H,9-11,15,17-18,21,24,26-29H2,1-8H3,(H,54,62)/t33-,40-,41-,43-,44?,59?/m0/s1 |
| InChIKey | PSSSNRKIWJRRGV-YFODULHNSA-N |
| XLogP | 4.67 |
| TPSA | 204.95 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 70 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 963.15 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?
The IUPAC name of Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate (CID 170057842) is methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate.
What is the SMILES notation for Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?
The canonical SMILES for Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)N3C[C@H]3C(=O)OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.
What is the InChIKey of Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?
The InChIKey is PSSSNRKIWJRRGV-YFODULHNSA-N. The full InChI is InChI=1S/C52H66N8O10/c1-9-58-42-13-12-32-23-37(42)38(45(58)39-25-53-16-14-34(39)28-68-7)24-52(4,5)29-70-49(65)40-11-10-17-60(55-40)48(64)41(21-31-19-35(32)22-36(61)20-31)54-46(62)44(30(2)3)56(6)47(63)33-15-18-57(26-33)51(67)59-27-43(59)50(66)69-8/h12-14,16,19-20,22-23,25,30,33,40-41,43-44,55,61H,9-11,15,17-18,21,24,26-29H2,1-8H3,(H,54,62)/t33-,40-,41-,43-,44?,59?/m0/s1.
What are the key properties of Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?
Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate has a molecular weight of 963.15 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate is sourced from PubChem (CID 170057842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 170057842 — identifiers, structure, computed properties (public domain)
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