[(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate

C44H55ClN6O10 — CID 59841888

IUPAC[(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate
SMILESCCC(=O)NCCOCCOCCOCCOCCC(=O)N/N=C(\C)c1ccc2oc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc2c1
InChIInChI=1S/C44H55ClN6O10/c1-4-40(52)46-12-18-57-20-22-59-24-23-58-21-19-56-17-11-41(53)48-47-30(2)31-9-10-37-32(25-31)26-39(60-37)43(54)51-29-33(28-45)42-35-8-6-5-7-34(35)38(27-36(42)51)61-44(55)50-15-13-49(3)14-16-50/h5-10,25-27,33H,4,11-24,28-29H2,1-3H3,(H,46,52)(H,48,53)/b47-30+/t33-/m1/s1
InChIKeyFFQLJCNHUGRVEF-JMVISVDLSA-N
MW863.41 g/mol
LogP5.14
Rot. Bonds21

About [(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate

[(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate (PubChem CID 59841888) has the molecular formula C44H55ClN6O10 and a molecular weight of 863.41 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate
PubChem CID59841888
Molecular FormulaC44H55ClN6O10
Molecular Weight863.41 g/mol
Exact Mass862.37
IUPAC Name[(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate
SMILESCCC(=O)NCCOCCOCCOCCOCCC(=O)N/N=C(\C)c1ccc2oc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc2c1
InChIInChI=1S/C44H55ClN6O10/c1-4-40(52)46-12-18-57-20-22-59-24-23-58-21-19-56-17-11-41(53)48-47-30(2)31-9-10-37-32(25-31)26-39(60-37)43(54)51-29-33(28-45)42-35-8-6-5-7-34(35)38(27-36(42)51)61-44(55)50-15-13-49(3)14-16-50/h5-10,25-27,33H,4,11-24,28-29H2,1-3H3,(H,46,52)(H,48,53)/b47-30+/t33-/m1/s1
InChIKeyFFQLJCNHUGRVEF-JMVISVDLSA-N
XLogP5.14
TPSA173.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.41
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate (CID 59841888) is [(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate is CCC(=O)NCCOCCOCCOCCOCCC(=O)N/N=C(\C)c1ccc2oc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc2c1.
What is the InChIKey of [(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate?
The InChIKey is FFQLJCNHUGRVEF-JMVISVDLSA-N. The full InChI is InChI=1S/C44H55ClN6O10/c1-4-40(52)46-12-18-57-20-22-59-24-23-58-21-19-56-17-11-41(53)48-47-30(2)31-9-10-37-32(25-31)26-39(60-37)43(54)51-29-33(28-45)42-35-8-6-5-7-34(35)38(27-36(42)51)61-44(55)50-15-13-49(3)14-16-50/h5-10,25-27,33H,4,11-24,28-29H2,1-3H3,(H,46,52)(H,48,53)/b47-30+/t33-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate?
[(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate has a molecular weight of 863.41 g/mol, XLogP of 5.14, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-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] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59841888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).