methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate

C59H67N5O10S2 — CID 162294378

About methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate

methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate (PubChem CID 162294378) has the molecular formula C59H67N5O10S2 and a molecular weight of 1070.34 g/mol. Its IUPAC name is methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate.

Molecular Properties

• Compound Name: methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate
• PubChem CID: 162294378
• Molecular Formula: C59H67N5O10S2
• Molecular Weight: 1070.34 g/mol
• Exact Mass: 1069.43
• IUPAC Name: methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate
• SMILES: COCC(=O)CC(CSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3)c1)C(=O)OC
• InChI: InChI=1S/C59H67N5O10S2/c1-36-18-49-51(62(4)31-46-23-40-13-9-11-15-42(40)30-64(46)57(49)68)27-52(36)73-32-37-19-38(21-44(20-37)61-55(66)16-17-59(2,3)76-75-35-43(58(69)72-7)24-47(65)34-70-5)33-74-54-26-50-48(25-53(54)71-6)56(67)63-29-41-14-10-8-12-39(41)22-45(63)28-60-50/h8-15,18-21,25-27,43,45-46,60H,16-17,22-24,28-35H2,1-7H3,(H,61,66)/t43?,45-,46-/m0/s1
• InChIKey: JSQKRGJEDHGGIM-XFYFOWGLSA-N
• XLogP: 9.44
• TPSA: 165.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.34
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate?

The IUPAC name of methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate (CID 162294378) is methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate.

What is the SMILES notation for methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate?

The canonical SMILES for methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate is COCC(=O)CC(CSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3)c1)C(=O)OC.

What is the InChIKey of methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate?

The InChIKey is JSQKRGJEDHGGIM-XFYFOWGLSA-N. The full InChI is InChI=1S/C59H67N5O10S2/c1-36-18-49-51(62(4)31-46-23-40-13-9-11-15-42(40)30-64(46)57(49)68)27-52(36)73-32-37-19-38(21-44(20-37)61-55(66)16-17-59(2,3)76-75-35-43(58(69)72-7)24-47(65)34-70-5)33-74-54-26-50-48(25-53(54)71-6)56(67)63-29-41-14-10-8-12-39(41)22-45(63)28-60-50/h8-15,18-21,25-27,43,45-46,60H,16-17,22-24,28-35H2,1-7H3,(H,61,66)/t43?,45-,46-/m0/s1.

What are the key properties of methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate?

methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate has a molecular weight of 1070.34 g/mol, XLogP of 9.44, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate is sourced from PubChem (CID 162294378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).