4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide

C34H38N6O6 — CID 137356750

About 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide

4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 137356750) has the molecular formula C34H38N6O6 and a molecular weight of 626.71 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 137356750
• Molecular Formula: C34H38N6O6
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.29
• IUPAC Name: 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide
• SMILES: COc1cc2c(cc1OCCCCNc1cc(C(=O)Nc3ccc4oc(C(=O)N(C)C)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C34H38N6O6/c1-38(2)34(43)31-15-21-14-22(9-10-28(21)46-31)37-32(41)27-16-23(20-39(27)3)35-11-5-6-13-45-30-18-26-25(17-29(30)44-4)33(42)40-12-7-8-24(40)19-36-26/h9-10,14-20,24,35H,5-8,11-13H2,1-4H3,(H,37,41)/t24-/m0/s1
• InChIKey: JPZCWRKLZKRTMR-DEOSSOPVSA-N
• XLogP: 5.33
• TPSA: 130.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide (CID 137356750) is 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide is COc1cc2c(cc1OCCCCNc1cc(C(=O)Nc3ccc4oc(C(=O)N(C)C)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide?

The InChIKey is JPZCWRKLZKRTMR-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H38N6O6/c1-38(2)34(43)31-15-21-14-22(9-10-28(21)46-31)37-32(41)27-16-23(20-39(27)3)35-11-5-6-13-45-30-18-26-25(17-29(30)44-4)33(42)40-12-7-8-24(40)19-36-26/h9-10,14-20,24,35H,5-8,11-13H2,1-4H3,(H,37,41)/t24-/m0/s1.

What are the key properties of 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide?

4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 626.71 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 137356750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).