4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride

C32H40BrClN12O5 — CID 45260954

About 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride

4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 45260954) has the molecular formula C32H40BrClN12O5 and a molecular weight of 788.11 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride
• PubChem CID: 45260954
• Molecular Formula: C32H40BrClN12O5
• Molecular Weight: 788.11 g/mol
• Exact Mass: 786.21
• IUPAC Name: 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride
• SMILES: C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCCN=C(N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1.Cl
• InChI: InChI=1S/C32H39BrN12O5.ClH/c1-18(33)27(46)38-19-11-24(43(3)14-19)29(48)40-21-13-26(45(5)16-21)31(50)41-22-12-25(44(4)17-22)30(49)39-20-10-23(42(2)15-20)28(47)36-8-6-7-9-37-32(34)35;/h10-17H,1,6-9H2,2-5H3,(H,36,47)(H,38,46)(H,39,49)(H,40,48)(H,41,50)(H4,34,35,37);1H
• InChIKey: WPWLOWTZBCMWSA-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 229.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.11
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride?

The IUPAC name of 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride (CID 45260954) is 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride?

The canonical SMILES for 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride is C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCCN=C(N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1.Cl.

What is the InChIKey of 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride?

The InChIKey is WPWLOWTZBCMWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN12O5.ClH/c1-18(33)27(46)38-19-11-24(43(3)14-19)29(48)40-21-13-26(45(5)16-21)31(50)41-22-12-25(44(4)17-22)30(49)39-20-10-23(42(2)15-20)28(47)36-8-6-7-9-37-32(34)35;/h10-17H,1,6-9H2,2-5H3,(H,36,47)(H,38,46)(H,39,49)(H,40,48)(H,41,50)(H4,34,35,37);1H.

What are the key properties of 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride?

4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 788.11 g/mol, XLogP of 2.85, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45260954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).