[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate

C31H36N6O7 — CID 143537418

About [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate

[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate (PubChem CID 143537418) has the molecular formula C31H36N6O7 and a molecular weight of 604.66 g/mol. Its IUPAC name is [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate
• PubChem CID: 143537418
• Molecular Formula: C31H36N6O7
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.26
• IUPAC Name: [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate
• SMILES: CCCNC(=O)c1ccc(C)c(/N=C(\N=C\N)c2[nH]cc(C(=O)N(CCC)C(=O)OCOC(=O)c3ccc(O)cc3)c2C)c1
• InChI: InChI=1S/C31H36N6O7/c1-5-13-33-28(39)22-8-7-19(3)25(15-22)36-27(35-17-32)26-20(4)24(16-34-26)29(40)37(14-6-2)31(42)44-18-43-30(41)21-9-11-23(38)12-10-21/h7-12,15-17,34,38H,5-6,13-14,18H2,1-4H3,(H,33,39)(H2,32,35,36)
• InChIKey: RXHSOPLRRUXUHD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 188.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate?

The IUPAC name of [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate (CID 143537418) is [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate.

What is the SMILES notation for [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate?

The canonical SMILES for [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate is CCCNC(=O)c1ccc(C)c(/N=C(\N=C\N)c2[nH]cc(C(=O)N(CCC)C(=O)OCOC(=O)c3ccc(O)cc3)c2C)c1.

What is the InChIKey of [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate?

The InChIKey is RXHSOPLRRUXUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O7/c1-5-13-33-28(39)22-8-7-19(3)25(15-22)36-27(35-17-32)26-20(4)24(16-34-26)29(40)37(14-6-2)31(42)44-18-43-30(41)21-9-11-23(38)12-10-21/h7-12,15-17,34,38H,5-6,13-14,18H2,1-4H3,(H,33,39)(H2,32,35,36).

What are the key properties of [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate?

[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate has a molecular weight of 604.66 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate is sourced from PubChem (CID 143537418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).