4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C40H46N8O7 — CID 158250495

About 4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 158250495) has the molecular formula C40H46N8O7 and a molecular weight of 750.86 g/mol. Its IUPAC name is 4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 158250495
• Molecular Formula: C40H46N8O7
• Molecular Weight: 750.86 g/mol
• Exact Mass: 750.35
• IUPAC Name: 4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• SMILES: C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cc(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)NCCCO)n(C)c6)n(C)c5)n(C)c4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C40H46N8O7/c1-24-12-29-19-42-31-18-36(25(2)13-30(31)40(54)48(29)20-24)55-11-6-8-37(51)43-27-16-32(46(4)22-27)35(50)15-26-14-33(45(3)21-26)39(53)44-28-17-34(47(5)23-28)38(52)41-9-7-10-49/h13-14,16-19,21-23,29,49H,1,6-12,15,20H2,2-5H3,(H,41,52)(H,43,51)(H,44,53)/t29-/m0/s1
• InChIKey: PFNZHBFZCFBMFT-LJAQVGFWSA-N
• XLogP: 4.08
• TPSA: 181.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.86
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
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-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 158250495) is 4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cc(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)NCCCO)n(C)c6)n(C)c5)n(C)c4)c(C)cc3C(=O)N2C1.

What is the InChIKey of 4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The InChIKey is PFNZHBFZCFBMFT-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H46N8O7/c1-24-12-29-19-42-31-18-36(25(2)13-30(31)40(54)48(29)20-24)55-11-6-8-37(51)43-27-16-32(46(4)22-27)35(50)15-26-14-33(45(3)21-26)39(53)44-28-17-34(47(5)23-28)38(52)41-9-7-10-49/h13-14,16-19,21-23,29,49H,1,6-12,15,20H2,2-5H3,(H,41,52)(H,43,51)(H,44,53)/t29-/m0/s1.

What are the key properties of 4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 750.86 g/mol, XLogP of 4.08, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-[[(6aS)-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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 158250495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).