N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

C20H30N10O2 — CID 59891583

About N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 59891583) has the molecular formula C20H30N10O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 59891583
• Molecular Formula: C20H30N10O2
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.26
• IUPAC Name: N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: [H]/N=C(\N)C/C(N)=N/c1cc(C(=O)Nc2cc(C(=O)NCCC/C(N)=N/C)n(C)c2)n(C)c1
• InChI: InChI=1S/C20H30N10O2/c1-25-17(23)5-4-6-26-19(31)14-8-13(11-29(14)2)28-20(32)15-7-12(10-30(15)3)27-18(24)9-16(21)22/h7-8,10-11H,4-6,9H2,1-3H3,(H3,21,22)(H2,23,25)(H2,24,27)(H,26,31)(H,28,32)
• InChIKey: CXNQIPWRMCIEPF-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 194.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (CID 59891583) is N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is [H]/N=C(\N)C/C(N)=N/c1cc(C(=O)Nc2cc(C(=O)NCCC/C(N)=N/C)n(C)c2)n(C)c1.

What is the InChIKey of N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The InChIKey is CXNQIPWRMCIEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N10O2/c1-25-17(23)5-4-6-26-19(31)14-8-13(11-29(14)2)28-20(32)15-7-12(10-30(15)3)27-18(24)9-16(21)22/h7-8,10-11H,4-6,9H2,1-3H3,(H3,21,22)(H2,23,25)(H2,24,27)(H,26,31)(H,28,32).

What are the key properties of N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 442.53 g/mol, XLogP of 0.43, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 59891583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).