N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide

C46H49N5O7S2 — CID 129299113

About N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide

N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide (PubChem CID 129299113) has the molecular formula C46H49N5O7S2 and a molecular weight of 848.06 g/mol. Its IUPAC name is N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide.

Molecular Properties

• Compound Name: N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide
• PubChem CID: 129299113
• Molecular Formula: C46H49N5O7S2
• Molecular Weight: 848.06 g/mol
• Exact Mass: 847.31
• IUPAC Name: N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1c4ccccc4C[C@H]1C=N3)N=CC1Cc3ccc(NC(=O)CCC(C)(C)SSC)cc3N1C2=O
• InChI: InChI=1S/C46H49N5O7S2/c1-46(2,60-59-5)16-15-43(52)49-30-14-13-29-20-32-27-48-36-25-42(40(56-4)23-34(36)45(54)51(32)38(29)21-30)58-18-10-6-9-17-57-41-24-35-33(22-39(41)55-3)44(53)50-31(26-47-35)19-28-11-7-8-12-37(28)50/h7-8,11-14,21-27,31-32H,6,9-10,15-20H2,1-5H3,(H,49,52)/t31-,32?/m0/s1
• InChIKey: XLZJYFATHPZJPC-CYZZXXEPSA-N
• XLogP: 9.42
• TPSA: 131.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.06
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide?

The IUPAC name of N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide (CID 129299113) is N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide.

What is the SMILES notation for N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide?

The canonical SMILES for N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1c4ccccc4C[C@H]1C=N3)N=CC1Cc3ccc(NC(=O)CCC(C)(C)SSC)cc3N1C2=O.

What is the InChIKey of N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide?

The InChIKey is XLZJYFATHPZJPC-CYZZXXEPSA-N. The full InChI is InChI=1S/C46H49N5O7S2/c1-46(2,60-59-5)16-15-43(52)49-30-14-13-29-20-32-27-48-36-25-42(40(56-4)23-34(36)45(54)51(32)38(29)21-30)58-18-10-6-9-17-57-41-24-35-33(22-39(41)55-3)44(53)50-31(26-47-35)19-28-11-7-8-12-37(28)50/h7-8,11-14,21-27,31-32H,6,9-10,15-20H2,1-5H3,(H,49,52)/t31-,32?/m0/s1.

What are the key properties of N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide?

N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide has a molecular weight of 848.06 g/mol, XLogP of 9.42, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide is sourced from PubChem (CID 129299113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).