4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide

C36H38N6O7S — CID 129237386

About 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide

4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide (PubChem CID 129237386) has the molecular formula C36H38N6O7S and a molecular weight of 698.80 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]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-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]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide
• PubChem CID: 129237386
• Molecular Formula: C36H38N6O7S
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.25
• IUPAC Name: 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4oc(C(=O)N5CCSCC5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C36H38N6O7S/c1-40-21-24(17-28(40)34(44)39-23-7-8-29-22(15-23)16-32(49-29)36(46)41-10-13-50-14-11-41)38-33(43)6-4-12-48-31-19-27-26(18-30(31)47-2)35(45)42-9-3-5-25(42)20-37-27/h7-8,15-21,25H,3-6,9-14H2,1-2H3,(H,38,43)(H,39,44)/t25-/m0/s1
• InChIKey: RZOPHUHWKOMCQO-VWLOTQADSA-N
• XLogP: 5.34
• TPSA: 147.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.80
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-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]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide (CID 129237386) is 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-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]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-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]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4oc(C(=O)N5CCSCC5)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]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide?

The InChIKey is RZOPHUHWKOMCQO-VWLOTQADSA-N. The full InChI is InChI=1S/C36H38N6O7S/c1-40-21-24(17-28(40)34(44)39-23-7-8-29-22(15-23)16-32(49-29)36(46)41-10-13-50-14-11-41)38-33(43)6-4-12-48-31-19-27-26(18-30(31)47-2)35(45)42-9-3-5-25(42)20-37-27/h7-8,15-21,25H,3-6,9-14H2,1-2H3,(H,38,43)(H,39,44)/t25-/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]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide?

4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide has a molecular weight of 698.80 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 129237386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).