(2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate

C53H53N5O10 — CID 154934156

About (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate

(2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate (PubChem CID 154934156) has the molecular formula C53H53N5O10 and a molecular weight of 920.03 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate
• PubChem CID: 154934156
• Molecular Formula: C53H53N5O10
• Molecular Weight: 920.03 g/mol
• Exact Mass: 919.38
• IUPAC Name: (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate
• SMILES: C=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(N(C)CCCC(=O)OC3C(=O)CCC3=O)c2)c(OC)cc1C(=O)N1c2ccccc2C[C@H]1C
• InChI: InChI=1S/C53H53N5O10/c1-31-19-34-11-6-8-13-42(34)57(31)52(62)38-24-46(64-4)48(26-40(38)54-2)66-29-32-20-33(22-36(21-32)56(3)18-10-15-50(61)68-51-44(59)16-17-45(51)60)30-67-49-27-41-39(25-47(49)65-5)53(63)58-37(28-55-41)23-35-12-7-9-14-43(35)58/h6-9,11-14,20-22,24-27,31,37,51,55H,2,10,15-19,23,28-30H2,1,3-5H3/t31-,37+/m1/s1
• InChIKey: YIBUONKWUAFBFD-XLNFBEDTSA-N
• XLogP: 7.84
• TPSA: 165.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.03
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate?

The IUPAC name of (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate (CID 154934156) is (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate.

What is the SMILES notation for (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate?

The canonical SMILES for (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate is C=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(N(C)CCCC(=O)OC3C(=O)CCC3=O)c2)c(OC)cc1C(=O)N1c2ccccc2C[C@H]1C.

What is the InChIKey of (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate?

The InChIKey is YIBUONKWUAFBFD-XLNFBEDTSA-N. The full InChI is InChI=1S/C53H53N5O10/c1-31-19-34-11-6-8-13-42(34)57(31)52(62)38-24-46(64-4)48(26-40(38)54-2)66-29-32-20-33(22-36(21-32)56(3)18-10-15-50(61)68-51-44(59)16-17-45(51)60)30-67-49-27-41-39(25-47(49)65-5)53(63)58-37(28-55-41)23-35-12-7-9-14-43(35)58/h6-9,11-14,20-22,24-27,31,37,51,55H,2,10,15-19,23,28-30H2,1,3-5H3/t31-,37+/m1/s1.

What are the key properties of (2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate?

(2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate has a molecular weight of 920.03 g/mol, XLogP of 7.84, 16 rotatable bonds, 1 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-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate is sourced from PubChem (CID 154934156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).