(2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate

C53H51N5O10 — CID 154934185

About (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate

(2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate (PubChem CID 154934185) has the molecular formula C53H51N5O10 and a molecular weight of 918.02 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate
• PubChem CID: 154934185
• Molecular Formula: C53H51N5O10
• Molecular Weight: 918.02 g/mol
• Exact Mass: 917.36
• IUPAC Name: (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3CN4C)cc(N(C)CCCC(=O)OC3C(=O)CCC3=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C53H51N5O10/c1-55(17-9-14-50(61)68-51-44(59)15-16-45(51)60)35-19-31(29-66-48-25-40-38(23-46(48)64-3)52(62)57-36(27-54-40)21-33-10-5-7-12-41(33)57)18-32(20-35)30-67-49-26-43-39(24-47(49)65-4)53(63)58-37(28-56(43)2)22-34-11-6-8-13-42(34)58/h5-8,10-13,18-20,23-27,36-37,51H,9,14-17,21-22,28-30H2,1-4H3/t36-,37?/m0/s1
• InChIKey: FYTLGHLQXUTVOH-NWDJCJOJSA-N
• XLogP: 7.23
• TPSA: 156.82 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.02
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate?

The IUPAC name of (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate (CID 154934185) is (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate.

What is the SMILES notation for (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate?

The canonical SMILES for (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3CN4C)cc(N(C)CCCC(=O)OC3C(=O)CCC3=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate?

The InChIKey is FYTLGHLQXUTVOH-NWDJCJOJSA-N. The full InChI is InChI=1S/C53H51N5O10/c1-55(17-9-14-50(61)68-51-44(59)15-16-45(51)60)35-19-31(29-66-48-25-40-38(23-46(48)64-3)52(62)57-36(27-54-40)21-33-10-5-7-12-41(33)57)18-32(20-35)30-67-49-26-43-39(24-47(49)65-4)53(63)58-37(28-56(43)2)22-34-11-6-8-13-42(34)58/h5-8,10-13,18-20,23-27,36-37,51H,9,14-17,21-22,28-30H2,1-4H3/t36-,37?/m0/s1.

What are the key properties of (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate?

(2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate has a molecular weight of 918.02 g/mol, XLogP of 7.23, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-N-methylanilino]butanoate is sourced from PubChem (CID 154934185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).