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

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).