N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide

C34H37N7O7S — CID 16736082

About N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide (PubChem CID 16736082) has the molecular formula C34H37N7O7S and a molecular weight of 687.78 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 16736082
• Molecular Formula: C34H37N7O7S
• Molecular Weight: 687.78 g/mol
• Exact Mass: 687.25
• IUPAC Name: N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)cn2C)cn1C
• InChI: InChI=1S/C34H37N7O7S/c1-39(2)15-7-13-35-33(45)28-17-22(20-40(28)3)38-34(46)29-16-21(19-41(29)4)37-30(42)12-14-36-49(47,48)23-10-11-26-27(18-23)32(44)25-9-6-5-8-24(25)31(26)43/h5-6,8-11,16-20,36H,7,12-15H2,1-4H3,(H,35,45)(H,37,42)(H,38,46)
• InChIKey: NNRTVTLMTRVYJR-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 180.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.78
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide (CID 16736082) is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)cn2C)cn1C.

What is the InChIKey of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide?

The InChIKey is NNRTVTLMTRVYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O7S/c1-39(2)15-7-13-35-33(45)28-17-22(20-40(28)3)38-34(46)29-16-21(19-41(29)4)37-30(42)12-14-36-49(47,48)23-10-11-26-27(18-23)32(44)25-9-6-5-8-24(25)31(26)43/h5-6,8-11,16-20,36H,7,12-15H2,1-4H3,(H,35,45)(H,37,42)(H,38,46).

What are the key properties of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide?

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide has a molecular weight of 687.78 g/mol, XLogP of 2.38, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[3-[(9,10-dioxoanthracen-2-yl)sulfonylamino]propanoylamino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 16736082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).