4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide

C63H74N6O10S2 — CID 139443923

About 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide

4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide (PubChem CID 139443923) has the molecular formula C63H74N6O10S2 and a molecular weight of 1139.45 g/mol. Its IUPAC name is 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide
• PubChem CID: 139443923
• Molecular Formula: C63H74N6O10S2
• Molecular Weight: 1139.45 g/mol
• Exact Mass: 1138.49
• IUPAC Name: 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide
• SMILES: COCCOCCOCCN(CC(C)(C)SSCCCC(=O)NC1CCCCC1)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C63H74N6O10S2/c1-63(2,81-80-27-13-20-60(70)66-46-16-7-6-8-17-46)41-67(21-22-76-25-26-77-24-23-73-3)47-29-42(39-78-58-35-52-50(33-56(58)74-4)61(71)68-48(37-64-52)31-44-14-9-11-18-54(44)68)28-43(30-47)40-79-59-36-53-51(34-57(59)75-5)62(72)69-49(38-65-53)32-45-15-10-12-19-55(45)69/h9-12,14-15,18-19,28-30,33-38,46,48-49H,6-8,13,16-17,20-27,31-32,39-41H2,1-5H3,(H,66,70)/t48-,49-/m0/s1
• InChIKey: WGFWZIRIEZQOCG-GTMCEHENSA-N
• XLogP: 11.31
• TPSA: 162.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.45
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide?

The IUPAC name of 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide (CID 139443923) is 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide.

What is the SMILES notation for 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide?

The canonical SMILES for 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide is COCCOCCOCCN(CC(C)(C)SSCCCC(=O)NC1CCCCC1)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.

What is the InChIKey of 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide?

The InChIKey is WGFWZIRIEZQOCG-GTMCEHENSA-N. The full InChI is InChI=1S/C63H74N6O10S2/c1-63(2,81-80-27-13-20-60(70)66-46-16-7-6-8-17-46)41-67(21-22-76-25-26-77-24-23-73-3)47-29-42(39-78-58-35-52-50(33-56(58)74-4)61(71)68-48(37-64-52)31-44-14-9-11-18-54(44)68)28-43(30-47)40-79-59-36-53-51(34-57(59)75-5)62(72)69-49(38-65-53)32-45-15-10-12-19-55(45)69/h9-12,14-15,18-19,28-30,33-38,46,48-49H,6-8,13,16-17,20-27,31-32,39-41H2,1-5H3,(H,66,70)/t48-,49-/m0/s1.

What are the key properties of 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide?

4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide has a molecular weight of 1139.45 g/mol, XLogP of 11.31, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide is sourced from PubChem (CID 139443923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).