methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate

C57H63N3O10S3 — CID 158028427

About methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate

methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate (PubChem CID 158028427) has the molecular formula C57H63N3O10S3 and a molecular weight of 1046.34 g/mol. Its IUPAC name is methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate.

Molecular Properties

• Compound Name: methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate
• PubChem CID: 158028427
• Molecular Formula: C57H63N3O10S3
• Molecular Weight: 1046.34 g/mol
• Exact Mass: 1045.37
• IUPAC Name: methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate
• SMILES: CCC(=O)C(CC(C)SSC(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC
• InChI: InChI=1S/C57H63N3O10S3/c1-7-50(61)54(73(65,66)68-6)23-36(4)72-71-35(3)16-21-55(62)58-43-25-37(32-69-51-29-39-17-19-44-27-41-12-8-10-14-48(41)59(44)56(63)46(39)22-34(51)2)24-38(26-43)33-70-53-30-40-18-20-45-28-42-13-9-11-15-49(42)60(45)57(64)47(40)31-52(53)67-5/h8-15,22,24-26,29-31,35-36,44-45,54H,7,16-21,23,27-28,32-33H2,1-6H3,(H,58,62)/t35?,36?,44-,45-,54?/m1/s1
• InChIKey: YBIZVJUFGNEOGW-IVXAIQONSA-N
• XLogP: 10.79
• TPSA: 157.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.34
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

The IUPAC name of methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate (CID 158028427) is methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate.

What is the SMILES notation for methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

The canonical SMILES for methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate is CCC(=O)C(CC(C)SSC(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.

What is the InChIKey of methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

The InChIKey is YBIZVJUFGNEOGW-IVXAIQONSA-N. The full InChI is InChI=1S/C57H63N3O10S3/c1-7-50(61)54(73(65,66)68-6)23-36(4)72-71-35(3)16-21-55(62)58-43-25-37(32-69-51-29-39-17-19-44-27-41-12-8-10-14-48(41)59(44)56(63)46(39)22-34(51)2)24-38(26-43)33-70-53-30-40-18-20-45-28-42-13-9-11-15-49(42)60(45)57(64)47(40)31-52(53)67-5/h8-15,22,24-26,29-31,35-36,44-45,54H,7,16-21,23,27-28,32-33H2,1-6H3,(H,58,62)/t35?,36?,44-,45-,54?/m1/s1.

What are the key properties of methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate has a molecular weight of 1046.34 g/mol, XLogP of 10.79, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate is sourced from PubChem (CID 158028427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).