1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea

C52H49N7O7S2 — CID 126589786

About 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea

1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea (PubChem CID 126589786) has the molecular formula C52H49N7O7S2 and a molecular weight of 948.14 g/mol. Its IUPAC name is 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea.

Molecular Properties

• Compound Name: 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea
• PubChem CID: 126589786
• Molecular Formula: C52H49N7O7S2
• Molecular Weight: 948.14 g/mol
• Exact Mass: 947.31
• IUPAC Name: 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)NCC(C)(C)SSc3ccccn3)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C52H49N7O7S2/c1-52(2,68-67-48-15-9-10-16-53-48)30-56-51(62)57-35-18-31(28-65-46-24-40-38(22-44(46)63-3)49(60)58-36(26-54-40)20-33-11-5-7-13-42(33)58)17-32(19-35)29-66-47-25-41-39(23-45(47)64-4)50(61)59-37(27-55-41)21-34-12-6-8-14-43(34)59/h5-19,22-26,36-37,55H,20-21,27-30H2,1-4H3,(H2,56,57,62)/t36-,37-/m0/s1
• InChIKey: CKUJMWYOSRUHFP-BCRBLDSWSA-N
• XLogP: 9.88
• TPSA: 155.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.14
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea?

The IUPAC name of 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea (CID 126589786) is 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea.

What is the SMILES notation for 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea?

The canonical SMILES for 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)NCC(C)(C)SSc3ccccn3)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea?

The InChIKey is CKUJMWYOSRUHFP-BCRBLDSWSA-N. The full InChI is InChI=1S/C52H49N7O7S2/c1-52(2,68-67-48-15-9-10-16-53-48)30-56-51(62)57-35-18-31(28-65-46-24-40-38(22-44(46)63-3)49(60)58-36(26-54-40)20-33-11-5-7-13-42(33)58)17-32(19-35)29-66-47-25-41-39(23-45(47)64-4)50(61)59-37(27-55-41)21-34-12-6-8-14-43(34)59/h5-19,22-26,36-37,55H,20-21,27-30H2,1-4H3,(H2,56,57,62)/t36-,37-/m0/s1.

What are the key properties of 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea?

1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea has a molecular weight of 948.14 g/mol, XLogP of 9.88, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea is sourced from PubChem (CID 126589786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).