4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide

C31H35BrN12O6 — CID 135761944

About 4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide

4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide (PubChem CID 135761944) has the molecular formula C31H35BrN12O6 and a molecular weight of 751.60 g/mol. Its IUPAC name is 4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide
• PubChem CID: 135761944
• Molecular Formula: C31H35BrN12O6
• Molecular Weight: 751.60 g/mol
• Exact Mass: 750.20
• IUPAC Name: 4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide
• SMILES: [H]/N=C(\N)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(C(=O)NC(=O)C(=C)Br)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C31H35BrN12O6/c1-16(32)25(45)40-26(46)17-8-21(41(2)12-17)28(48)37-19-10-23(43(4)14-19)30(50)39-20-11-24(44(5)15-20)29(49)38-18-9-22(42(3)13-18)27(47)35-6-7-36-31(33)34/h8-15H,1,6-7H2,2-5H3,(H,35,47)(H,37,48)(H,38,49)(H,39,50)(H4,33,34,36)(H,40,45,46)
• InChIKey: ZWZPRLOBKJZLCZ-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 244.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.60
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide?

The IUPAC name of 4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide (CID 135761944) is 4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide.

What is the SMILES notation for 4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide?

The canonical SMILES for 4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide is [H]/N=C(\N)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(C(=O)NC(=O)C(=C)Br)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of 4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide?

The InChIKey is ZWZPRLOBKJZLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN12O6/c1-16(32)25(45)40-26(46)17-8-21(41(2)12-17)28(48)37-19-10-23(43(4)14-19)30(50)39-20-11-24(44(5)15-20)29(49)38-18-9-22(42(3)13-18)27(47)35-6-7-36-31(33)34/h8-15H,1,6-7H2,2-5H3,(H,35,47)(H,37,48)(H,38,49)(H,39,50)(H4,33,34,36)(H,40,45,46).

What are the key properties of 4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide?

4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide has a molecular weight of 751.60 g/mol, XLogP of 1.18, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-(2-carbamimidamidoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide is sourced from PubChem (CID 135761944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).