6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C52H50N6O10 — CID 87408198

About 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 87408198) has the molecular formula C52H50N6O10 and a molecular weight of 919.00 g/mol. Its IUPAC name is 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 87408198
• Molecular Formula: C52H50N6O10
• Molecular Weight: 919.00 g/mol
• Exact Mass: 918.36
• IUPAC Name: 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7cccc(C(CCCCC(N)=O)N8C(=O)C=CC8=O)c7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C52H50N6O10/c1-64-38-14-12-31(13-15-38)34-21-36-27-54-41-25-46(44(65-2)23-39(41)51(62)56(36)29-34)67-18-7-19-68-47-26-42-40(24-45(47)66-3)52(63)57-30-35(22-37(57)28-55-42)32-8-6-9-33(20-32)43(10-4-5-11-48(53)59)58-49(60)16-17-50(58)61/h6,8-9,12-17,20,23-30,36-37,43H,4-5,7,10-11,18-19,21-22H2,1-3H3,(H2,53,59)/t36-,37-,43?/m0/s1
• InChIKey: BJIUBARXTZVDKR-WHPHYMHHSA-N
• XLogP: 7.52
• TPSA: 191.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.00
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 87408198) is 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7cccc(C(CCCCC(N)=O)N8C(=O)C=CC8=O)c7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is BJIUBARXTZVDKR-WHPHYMHHSA-N. The full InChI is InChI=1S/C52H50N6O10/c1-64-38-14-12-31(13-15-38)34-21-36-27-54-41-25-46(44(65-2)23-39(41)51(62)56(36)29-34)67-18-7-19-68-47-26-42-40(24-45(47)66-3)52(63)57-30-35(22-37(57)28-55-42)32-8-6-9-33(20-32)43(10-4-5-11-48(53)59)58-49(60)16-17-50(58)61/h6,8-9,12-17,20,23-30,36-37,43H,4-5,7,10-11,18-19,21-22H2,1-3H3,(H2,53,59)/t36-,37-,43?/m0/s1.

What are the key properties of 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 919.00 g/mol, XLogP of 7.52, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 87408198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).