N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide

C65H73N7O13S2 — CID 118912725

About N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide

N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide (PubChem CID 118912725) has the molecular formula C65H73N7O13S2 and a molecular weight of 1224.47 g/mol. Its IUPAC name is N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide
• PubChem CID: 118912725
• Molecular Formula: C65H73N7O13S2
• Molecular Weight: 1224.47 g/mol
• Exact Mass: 1223.47
• IUPAC Name: N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide
• SMILES: COCCOCCOCCN(C(=O)CCC(C)(C)SSCCCC(=O)NCCN1C(=O)C=CC1=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
• InChI: InChI=1S/C65H73N7O13S2/c1-65(2,87-86-28-10-15-59(73)66-20-21-70-60(74)16-17-61(70)75)19-18-62(76)69(22-23-82-26-27-83-25-24-79-3)46-30-42(40-84-57-36-51-49(34-55(57)80-4)63(77)71-47(38-67-51)32-44-11-6-8-13-53(44)71)29-43(31-46)41-85-58-37-52-50(35-56(58)81-5)64(78)72-48(39-68-52)33-45-12-7-9-14-54(45)72/h6-9,11-14,16-17,29-31,34-38,47-48,68H,10,15,18-28,32-33,39-41H2,1-5H3,(H,66,73)/t47-,48-/m0/s1
• InChIKey: CZIUNAVXTJOHFC-CRKOEVGVSA-N
• XLogP: 8.92
• TPSA: 216.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.47
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide?

The IUPAC name of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide (CID 118912725) is N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide.

What is the SMILES notation for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide?

The canonical SMILES for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide is COCCOCCOCCN(C(=O)CCC(C)(C)SSCCCC(=O)NCCN1C(=O)C=CC1=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.

What is the InChIKey of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide?

The InChIKey is CZIUNAVXTJOHFC-CRKOEVGVSA-N. The full InChI is InChI=1S/C65H73N7O13S2/c1-65(2,87-86-28-10-15-59(73)66-20-21-70-60(74)16-17-61(70)75)19-18-62(76)69(22-23-82-26-27-83-25-24-79-3)46-30-42(40-84-57-36-51-49(34-55(57)80-4)63(77)71-47(38-67-51)32-44-11-6-8-13-53(44)71)29-43(31-46)41-85-58-37-52-50(35-56(58)81-5)64(78)72-48(39-68-52)33-45-12-7-9-14-54(45)72/h6-9,11-14,16-17,29-31,34-38,47-48,68H,10,15,18-28,32-33,39-41H2,1-5H3,(H,66,73)/t47-,48-/m0/s1.

What are the key properties of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide?

N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide has a molecular weight of 1224.47 g/mol, XLogP of 8.92, 30 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide is sourced from PubChem (CID 118912725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).