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

C55H55N7O9 — CID 89398347

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

N-[(E)-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 89398347) has the molecular formula C55H55N7O9 and a molecular weight of 958.08 g/mol. Its IUPAC name is N-[(E)-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 89398347
• Molecular Formula: C55H55N7O9
• Molecular Weight: 958.08 g/mol
• Exact Mass: 957.41
• IUPAC Name: N-[(E)-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(/C=N/NC(=O)CCCCCN8C(=O)C=CC8=O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C55H55N7O9/c1-35-24-44-46(56-31-41-26-40(34-61(41)54(44)66)38-15-17-43(68-2)18-16-38)28-48(35)70-22-8-5-9-23-71-50-29-47-45(27-49(50)69-3)55(67)62-33-39(25-42(62)32-57-47)37-13-11-36(12-14-37)30-58-59-51(63)10-6-4-7-21-60-52(64)19-20-53(60)65/h11-20,24,27-34,41-42H,4-10,21-23,25-26H2,1-3H3,(H,59,63)/b58-30+/t41-,42-/m0/s1
• InChIKey: FVVIDAPQTQVYMB-SZGPNPMPSA-N
• XLogP: 8.52
• TPSA: 181.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.08
LogP ≤ 5	8.52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 89398347) is N-[(E)-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

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

The canonical SMILES for N-[(E)-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide is COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(/C=N/NC(=O)CCCCCN8C(=O)C=CC8=O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.

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

The InChIKey is FVVIDAPQTQVYMB-SZGPNPMPSA-N. The full InChI is InChI=1S/C55H55N7O9/c1-35-24-44-46(56-31-41-26-40(34-61(41)54(44)66)38-15-17-43(68-2)18-16-38)28-48(35)70-22-8-5-9-23-71-50-29-47-45(27-49(50)69-3)55(67)62-33-39(25-42(62)32-57-47)37-13-11-36(12-14-37)30-58-59-51(63)10-6-4-7-21-60-52(64)19-20-53(60)65/h11-20,24,27-34,41-42H,4-10,21-23,25-26H2,1-3H3,(H,59,63)/b58-30+/t41-,42-/m0/s1.

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

N-[(E)-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 958.08 g/mol, XLogP of 8.52, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 89398347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).