4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide

C33H42ClN11O4 — CID 22115041

About 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide

4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 22115041) has the molecular formula C33H42ClN11O4 and a molecular weight of 692.23 g/mol. Its IUPAC name is 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 22115041
• Molecular Formula: C33H42ClN11O4
• Molecular Weight: 692.23 g/mol
• Exact Mass: 691.31
• IUPAC Name: 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
• SMILES: CCCc1ccc(C(=O)N(NCCCl)c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN=C(N)N)n(C)c4)n(C)c3)n(C)c2)cc1
• InChI: InChI=1S/C33H42ClN11O4/c1-5-6-21-7-9-22(10-8-21)32(49)45(39-12-11-34)25-17-28(44(4)20-25)31(48)41-24-16-27(43(3)19-24)30(47)40-23-15-26(42(2)18-23)29(46)37-13-14-38-33(35)36/h7-10,15-20,39H,5-6,11-14H2,1-4H3,(H,37,46)(H,40,47)(H,41,48)(H4,35,36,38)
• InChIKey: DPGSPUXRGCNRSH-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 198.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.23
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide (CID 22115041) is 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide is CCCc1ccc(C(=O)N(NCCCl)c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN=C(N)N)n(C)c4)n(C)c3)n(C)c2)cc1.

What is the InChIKey of 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is DPGSPUXRGCNRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN11O4/c1-5-6-21-7-9-22(10-8-21)32(49)45(39-12-11-34)25-17-28(44(4)20-25)31(48)41-24-16-27(43(3)19-24)30(47)40-23-15-26(42(2)18-23)29(46)37-13-14-38-33(35)36/h7-10,15-20,39H,5-6,11-14H2,1-4H3,(H,37,46)(H,40,47)(H,41,48)(H4,35,36,38).

What are the key properties of 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide?

4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 692.23 g/mol, XLogP of 2.55, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 22115041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).