Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
C84H102N8O18Si — CID 158826371
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(CO)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.COC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(CO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C45H58N4O9Si.C39H44N4O9/c1-28(18-38(50)29(2)47-41(51)16-12-13-17-42(52)56-7)43(53)48-33-20-30(19-31(21-33)27-58-59(8,9)45(3,4)5)26-57-40-24-36-35(23-39(40)55-6)44(54)49-34(25-46-36)22-32-14-10-11-15-37(32)49;1-23(13-33(45)24(2)41-36(46)11-7-8-12-37(47)51-4)38(48)42-28-15-25(21-44)14-26(16-28)22-52-35-19-31-30(18-34(35)50-3)39(49)43-29(20-40-31)17-27-9-5-6-10-32(27)43/h10-11,14-15,19-21,23-25,28-29,34H,12-13,16-18,22,26-27H2,1-9H3,(H,47,51)(H,48,53);5-6,9-10,14-16,18-20,23-24,29,44H,7-8,11-13,17,21-22H2,1-4H3,(H,41,46)(H,42,48)/t28-,29+,34+;23-,24+,29+/m11/s1
InChIKeyIWMVFVLRIVOVHI-YWNBSIASSA-N
MW1539.86 g/mol
LogP12.68
Rot. Bonds34
About Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate (PubChem CID 158826371) has the molecular formula C84H102N8O18Si and a molecular weight of 1539.86 g/mol. Its IUPAC name is methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate.
Molecular Properties
| Compound Name | Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate |
|---|---|
| PubChem CID | 158826371 |
| Molecular Formula | C84H102N8O18Si |
| Molecular Weight | 1539.86 g/mol |
| Exact Mass | 1538.71 |
| IUPAC Name | methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate |
| SMILES | COC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(CO)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.COC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(CO[Si](C)(C)C(C)(C)C)c1 |
| InChI | InChI=1S/C45H58N4O9Si.C39H44N4O9/c1-28(18-38(50)29(2)47-41(51)16-12-13-17-42(52)56-7)43(53)48-33-20-30(19-31(21-33)27-58-59(8,9)45(3,4)5)26-57-40-24-36-35(23-39(40)55-6)44(54)49-34(25-46-36)22-32-14-10-11-15-37(32)49;1-23(13-33(45)24(2)41-36(46)11-7-8-12-37(47)51-4)38(48)42-28-15-25(21-44)14-26(16-28)22-52-35-19-31-30(18-34(35)50-3)39(49)43-29(20-40-31)17-27-9-5-6-10-32(27)43/h10-11,14-15,19-21,23-25,28-29,34H,12-13,16-18,22,26-27H2,1-9H3,(H,47,51)(H,48,53);5-6,9-10,14-16,18-20,23-24,29,44H,7-8,11-13,17,21-22H2,1-4H3,(H,41,46)(H,42,48)/t28-,29+,34+;23-,24+,29+/m11/s1 |
| InChIKey | IWMVFVLRIVOVHI-YWNBSIASSA-N |
| XLogP | 12.68 |
| TPSA | 334.86 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 111 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1539.86 |
| LogP ≤ 5 | 12.68 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?
The IUPAC name of Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate (CID 158826371) is methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate is COC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(CO)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.COC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(CO[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?
The InChIKey is IWMVFVLRIVOVHI-YWNBSIASSA-N. The full InChI is InChI=1S/C45H58N4O9Si.C39H44N4O9/c1-28(18-38(50)29(2)47-41(51)16-12-13-17-42(52)56-7)43(53)48-33-20-30(19-31(21-33)27-58-59(8,9)45(3,4)5)26-57-40-24-36-35(23-39(40)55-6)44(54)49-34(25-46-36)22-32-14-10-11-15-37(32)49;1-23(13-33(45)24(2)41-36(46)11-7-8-12-37(47)51-4)38(48)42-28-15-25(21-44)14-26(16-28)22-52-35-19-31-30(18-34(35)50-3)39(49)43-29(20-40-31)17-27-9-5-6-10-32(27)43/h10-11,14-15,19-21,23-25,28-29,34H,12-13,16-18,22,26-27H2,1-9H3,(H,47,51)(H,48,53);5-6,9-10,14-16,18-20,23-24,29,44H,7-8,11-13,17,21-22H2,1-4H3,(H,41,46)(H,42,48)/t28-,29+,34+;23-,24+,29+/m11/s1.
What are the key properties of Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?
Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate has a molecular weight of 1539.86 g/mol, XLogP of 12.68, 34 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 158826371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158826371 — identifiers, structure, computed properties (public domain)
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