4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide

C26H34N8O5 — CID 68679548

About 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide

4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 68679548) has the molecular formula C26H34N8O5 and a molecular weight of 538.61 g/mol. Its IUPAC name is 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 68679548
• Molecular Formula: C26H34N8O5
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.27
• IUPAC Name: 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2CC2CC2)cn1C
• InChI: InChI=1S/C26H34N8O5/c1-30(2)9-5-8-27-24(35)21-10-18(14-31(21)3)28-26(37)23-11-19(15-33(23)13-17-6-7-17)29-25(36)22-12-20(34(38)39)16-32(22)4/h10-12,14-17H,5-9,13H2,1-4H3,(H,27,35)(H,28,37)(H,29,36)
• InChIKey: JARYPZODRZDABU-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 148.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (CID 68679548) is 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2CC2CC2)cn1C.

What is the InChIKey of 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is JARYPZODRZDABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O5/c1-30(2)9-5-8-27-24(35)21-10-18(14-31(21)3)28-26(37)23-11-19(15-33(23)13-17-6-7-17)29-25(36)22-12-20(34(38)39)16-32(22)4/h10-12,14-17H,5-9,13H2,1-4H3,(H,27,35)(H,28,37)(H,29,36).

What are the key properties of 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?

4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 2.67, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 68679548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).