(2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide

C36H39N5O7 — CID 145325701

About (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide

(2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide (PubChem CID 145325701) has the molecular formula C36H39N5O7 and a molecular weight of 653.74 g/mol. Its IUPAC name is (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide
• PubChem CID: 145325701
• Molecular Formula: C36H39N5O7
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.28
• IUPAC Name: (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide
• SMILES: C=C(/C=C/C(=O)Nc1ccc2oc(C(=O)N3CCCCC3)cc2c1)NC(=O)CCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
• InChI: InChI=1S/C36H39N5O7/c1-23(10-13-34(43)39-25-11-12-29-24(18-25)19-32(48-29)36(45)40-14-4-3-5-15-40)38-33(42)9-7-17-47-31-21-28-27(20-30(31)46-2)35(44)41-16-6-8-26(41)22-37-28/h10-13,18-22,26H,1,3-9,14-17H2,2H3,(H,38,42)(H,39,43)/b13-10+/t26-/m0/s1
• InChIKey: ZNSRITFUJMIKPX-ITMPFJHPSA-N
• XLogP: 5.37
• TPSA: 142.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide?

The IUPAC name of (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide (CID 145325701) is (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide.

What is the SMILES notation for (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide?

The canonical SMILES for (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide is C=C(/C=C/C(=O)Nc1ccc2oc(C(=O)N3CCCCC3)cc2c1)NC(=O)CCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2.

What is the InChIKey of (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide?

The InChIKey is ZNSRITFUJMIKPX-ITMPFJHPSA-N. The full InChI is InChI=1S/C36H39N5O7/c1-23(10-13-34(43)39-25-11-12-29-24(18-25)19-32(48-29)36(45)40-14-4-3-5-15-40)38-33(42)9-7-17-47-31-21-28-27(20-30(31)46-2)35(44)41-16-6-8-26(41)22-37-28/h10-13,18-22,26H,1,3-9,14-17H2,2H3,(H,38,42)(H,39,43)/b13-10+/t26-/m0/s1.

What are the key properties of (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide?

(2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide has a molecular weight of 653.74 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]penta-2,4-dienamide is sourced from PubChem (CID 145325701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).