methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methylsulfonyloxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate

C40H46N4O11S — CID 158159981

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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate (PubChem CID 158159981) has the molecular formula C40H46N4O11S and a molecular weight of 790.89 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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 158159981
• Molecular Formula: C40H46N4O11S
• Molecular Weight: 790.89 g/mol
• Exact Mass: 790.29
• 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-(methylsulfonyloxymethyl)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(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COS(C)(=O)=O)c1
• InChI: InChI=1S/C40H46N4O11S/c1-24(14-34(45)25(2)42-37(46)12-8-9-13-38(47)53-4)39(48)43-29-16-26(15-27(17-29)23-55-56(5,50)51)22-54-36-20-32-31(19-35(36)52-3)40(49)44-30(21-41-32)18-28-10-6-7-11-33(28)44/h6-7,10-11,15-17,19-21,24-25,30H,8-9,12-14,18,22-23H2,1-5H3,(H,42,46)(H,43,48)/t24-,25+,30+/m1/s1
• InChIKey: ZWNCKFNFCMSYPJ-GVQINVNESA-N
• XLogP: 4.81
• TPSA: 196.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.89
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate (CID 158159981) 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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)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(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COS(C)(=O)=O)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-(methylsulfonyloxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?

The InChIKey is ZWNCKFNFCMSYPJ-GVQINVNESA-N. The full InChI is InChI=1S/C40H46N4O11S/c1-24(14-34(45)25(2)42-37(46)12-8-9-13-38(47)53-4)39(48)43-29-16-26(15-27(17-29)23-55-56(5,50)51)22-54-36-20-32-31(19-35(36)52-3)40(49)44-30(21-41-32)18-28-10-6-7-11-33(28)44/h6-7,10-11,15-17,19-21,24-25,30H,8-9,12-14,18,22-23H2,1-5H3,(H,42,46)(H,43,48)/t24-,25+,30+/m1/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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate has a molecular weight of 790.89 g/mol, XLogP of 4.81, 18 rotatable bonds, 2 hydrogen bond donors, and 12 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-(methylsulfonyloxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 158159981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).