N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide

C55H61N5O8S — CID 123702984

About N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide

N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide (PubChem CID 123702984) has the molecular formula C55H61N5O8S and a molecular weight of 952.19 g/mol. Its IUPAC name is N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide
• PubChem CID: 123702984
• Molecular Formula: C55H61N5O8S
• Molecular Weight: 952.19 g/mol
• Exact Mass: 951.42
• IUPAC Name: N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3CN4)cc(N(CC(C)(C)S)C(=O)C(C)(C)COC(C)(C)C)c1)N=CC1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C55H61N5O8S/c1-53(2,3)68-32-54(4,5)52(63)58(31-55(6,7)69)37-19-33(29-66-48-25-42-40(23-46(48)64-8)50(61)59-38(27-56-42)21-35-14-10-12-16-44(35)59)18-34(20-37)30-67-49-26-43-41(24-47(49)65-9)51(62)60-39(28-57-43)22-36-15-11-13-17-45(36)60/h10-20,23-27,38-39,57,69H,21-22,28-32H2,1-9H3
• InChIKey: CJIQOWJJABCCCT-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.19
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide?

The IUPAC name of N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide (CID 123702984) is N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide.

What is the SMILES notation for N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide?

The canonical SMILES for N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3CN4)cc(N(CC(C)(C)S)C(=O)C(C)(C)COC(C)(C)C)c1)N=CC1Cc3ccccc3N1C2=O.

What is the InChIKey of N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide?

The InChIKey is CJIQOWJJABCCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61N5O8S/c1-53(2,3)68-32-54(4,5)52(63)58(31-55(6,7)69)37-19-33(29-66-48-25-42-40(23-46(48)64-8)50(61)59-38(27-56-42)21-35-14-10-12-16-44(35)59)18-34(20-37)30-67-49-26-43-41(24-47(49)65-9)51(62)60-39(28-57-43)22-36-15-11-13-17-45(36)60/h10-20,23-27,38-39,57,69H,21-22,28-32H2,1-9H3.

What are the key properties of N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide?

N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide has a molecular weight of 952.19 g/mol, XLogP of 10.03, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide is sourced from PubChem (CID 123702984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).