1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide

C29H40N8O6 — CID 67181919

About 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide

1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide (PubChem CID 67181919) has the molecular formula C29H40N8O6 and a molecular weight of 596.69 g/mol. Its IUPAC name is 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
• PubChem CID: 67181919
• Molecular Formula: C29H40N8O6
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.31
• IUPAC Name: 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
• SMILES: CC(C)CCn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN2CCOCC2)n(C)c1
• InChI: InChI=1S/C29H40N8O6/c1-20(2)6-9-36-18-22(32-28(39)25-16-23(37(41)42)19-34(25)4)15-26(36)29(40)31-21-14-24(33(3)17-21)27(38)30-7-5-8-35-10-12-43-13-11-35/h14-20H,5-13H2,1-4H3,(H,30,38)(H,31,40)(H,32,39)
• InChIKey: PIVNAOZGCXIULN-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 157.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?

The IUPAC name of 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide (CID 67181919) is 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide.

What is the SMILES notation for 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?

The canonical SMILES for 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide is CC(C)CCn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN2CCOCC2)n(C)c1.

What is the InChIKey of 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?

The InChIKey is PIVNAOZGCXIULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O6/c1-20(2)6-9-36-18-22(32-28(39)25-16-23(37(41)42)19-34(25)4)15-26(36)29(40)31-21-14-24(33(3)17-21)27(38)30-7-5-8-35-10-12-43-13-11-35/h14-20H,5-13H2,1-4H3,(H,30,38)(H,31,40)(H,32,39).

What are the key properties of 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?

1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide has a molecular weight of 596.69 g/mol, XLogP of 3.08, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 67181919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).