[(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate

C43H53BrN6O10 — CID 89366048

About [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate

[(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate (PubChem CID 89366048) has the molecular formula C43H53BrN6O10 and a molecular weight of 893.83 g/mol. Its IUPAC name is [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate
• PubChem CID: 89366048
• Molecular Formula: C43H53BrN6O10
• Molecular Weight: 893.83 g/mol
• Exact Mass: 892.30
• IUPAC Name: [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate
• SMILES: CCC(=O)NCCOCCOCCOCCOCCC(=O)N/N=C(\C)c1ccc2oc(C(=O)N3C[C@@H](CBr)c4c3cc(OC(=O)N3CCNCC3)c3ccccc43)cc2c1
• InChI: InChI=1S/C43H53BrN6O10/c1-3-39(51)46-13-17-56-19-21-58-23-22-57-20-18-55-16-10-40(52)48-47-29(2)30-8-9-36-31(24-30)25-38(59-36)42(53)50-28-32(27-44)41-34-7-5-4-6-33(34)37(26-35(41)50)60-43(54)49-14-11-45-12-15-49/h4-9,24-26,32,45H,3,10-23,27-28H2,1-2H3,(H,46,51)(H,48,52)/b47-29+/t32-/m1/s1
• InChIKey: VXHOMOUAPSKSEQ-UUCZEMOMSA-N
• XLogP: 4.95
• TPSA: 182.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.83
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate?

The IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate (CID 89366048) is [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate.

What is the SMILES notation for [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate?

The canonical SMILES for [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate is CCC(=O)NCCOCCOCCOCCOCCC(=O)N/N=C(\C)c1ccc2oc(C(=O)N3C[C@@H](CBr)c4c3cc(OC(=O)N3CCNCC3)c3ccccc43)cc2c1.

What is the InChIKey of [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate?

The InChIKey is VXHOMOUAPSKSEQ-UUCZEMOMSA-N. The full InChI is InChI=1S/C43H53BrN6O10/c1-3-39(51)46-13-17-56-19-21-58-23-22-57-20-18-55-16-10-40(52)48-47-29(2)30-8-9-36-31(24-30)25-38(59-36)42(53)50-28-32(27-44)41-34-7-5-4-6-33(34)37(26-35(41)50)60-43(54)49-14-11-45-12-15-49/h4-9,24-26,32,45H,3,10-23,27-28H2,1-2H3,(H,46,51)(H,48,52)/b47-29+/t32-/m1/s1.

What are the key properties of [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate?

[(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate has a molecular weight of 893.83 g/mol, XLogP of 4.95, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1-carboxylate is sourced from PubChem (CID 89366048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).