4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

C44H54N8O7 — CID 167701204

About 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 167701204) has the molecular formula C44H54N8O7 and a molecular weight of 806.97 g/mol. Its IUPAC name is 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
• PubChem CID: 167701204
• Molecular Formula: C44H54N8O7
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.41
• IUPAC Name: 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
• SMILES: C=C1C[C@@H]2C=Nc3cc(OCCCC(=O)Nc4cc(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)NCCCOC(C)(C)C)n(C)c6)n(C)c5)n(C)c4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C44H54N8O7/c1-27-15-32-22-46-34-21-39(28(2)16-33(34)43(57)52(32)23-27)58-13-9-11-40(54)47-30-19-35(50(7)25-30)38(53)18-29-17-36(49(6)24-29)42(56)48-31-20-37(51(8)26-31)41(55)45-12-10-14-59-44(3,4)5/h16-17,19-22,24-26,32H,1,9-15,18,23H2,2-8H3,(H,45,55)(H,47,54)(H,48,56)/t32-/m1/s1
• InChIKey: YKKKBNDJLLSIRI-JGCGQSQUSA-N
• XLogP: 5.91
• TPSA: 170.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?

The IUPAC name of 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide (CID 167701204) is 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?

The canonical SMILES for 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide is C=C1C[C@@H]2C=Nc3cc(OCCCC(=O)Nc4cc(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)NCCCOC(C)(C)C)n(C)c6)n(C)c5)n(C)c4)c(C)cc3C(=O)N2C1.

What is the InChIKey of 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?

The InChIKey is YKKKBNDJLLSIRI-JGCGQSQUSA-N. The full InChI is InChI=1S/C44H54N8O7/c1-27-15-32-22-46-34-21-39(28(2)16-33(34)43(57)52(32)23-27)58-13-9-11-40(54)47-30-19-35(50(7)25-30)38(53)18-29-17-36(49(6)24-29)42(56)48-31-20-37(51(8)26-31)41(55)45-12-10-14-59-44(3,4)5/h16-17,19-22,24-26,32H,1,9-15,18,23H2,2-8H3,(H,45,55)(H,47,54)(H,48,56)/t32-/m1/s1.

What are the key properties of 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?

4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 806.97 g/mol, XLogP of 5.91, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 167701204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).