4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide

C25H31BrN10O4 — CID 10305013

About 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide

4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 10305013) has the molecular formula C25H31BrN10O4 and a molecular weight of 615.49 g/mol. Its IUPAC name is 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 10305013
• Molecular Formula: C25H31BrN10O4
• Molecular Weight: 615.49 g/mol
• Exact Mass: 614.17
• IUPAC Name: 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide
• SMILES: C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN=C(N)N)n(C)c3)n(C)c2)n(C)c1
• InChI: InChI=1S/C25H31BrN10O4/c1-14(26)21(37)31-15-9-19(35(3)11-15)23(39)33-17-10-20(36(4)13-17)24(40)32-16-8-18(34(2)12-16)22(38)29-6-5-7-30-25(27)28/h8-13H,1,5-7H2,2-4H3,(H,29,38)(H,31,37)(H,32,40)(H,33,39)(H4,27,28,30)
• InChIKey: HUKJGMULFLBABC-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 195.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.49
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide (CID 10305013) is 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide is C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN=C(N)N)n(C)c3)n(C)c2)n(C)c1.

What is the InChIKey of 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is HUKJGMULFLBABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN10O4/c1-14(26)21(37)31-15-9-19(35(3)11-15)23(39)33-17-10-20(36(4)13-17)24(40)32-16-8-18(34(2)12-16)22(38)29-6-5-7-30-25(27)28/h8-13H,1,5-7H2,2-4H3,(H,29,38)(H,31,37)(H,32,40)(H,33,39)(H4,27,28,30).

What are the key properties of 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide?

4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 615.49 g/mol, XLogP of 1.45, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10305013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).