ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate

C44H61N9O6 — CID 131986586

IUPACethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNC(=O)OC(C)(C)C)c(C)nn1CC
InChIInChI=1S/C44H61N9O6/c1-10-52-39(41(55)58-11-2)34(31(4)49-52)18-13-12-15-27-53-37(28-30(3)48-53)40(54)47-42-46-38-35(50(8)29-32-21-23-33(57-9)24-22-32)19-17-20-36(38)51(42)26-16-14-25-45-43(56)59-44(5,6)7/h17,19-24,28H,10-16,18,25-27,29H2,1-9H3,(H,45,56)(H,46,47,54)
InChIKeyNORNVMSKGXXPFO-UHFFFAOYSA-N
MW812.03 g/mol
LogP7.86
Rot. Bonds20

About ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate

ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate (PubChem CID 131986586) has the molecular formula C44H61N9O6 and a molecular weight of 812.03 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate
PubChem CID131986586
Molecular FormulaC44H61N9O6
Molecular Weight812.03 g/mol
Exact Mass811.47
IUPAC Nameethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNC(=O)OC(C)(C)C)c(C)nn1CC
InChIInChI=1S/C44H61N9O6/c1-10-52-39(41(55)58-11-2)34(31(4)49-52)18-13-12-15-27-53-37(28-30(3)48-53)40(54)47-42-46-38-35(50(8)29-32-21-23-33(57-9)24-22-32)19-17-20-36(38)51(42)26-16-14-25-45-43(56)59-44(5,6)7/h17,19-24,28H,10-16,18,25-27,29H2,1-9H3,(H,45,56)(H,46,47,54)
InChIKeyNORNVMSKGXXPFO-UHFFFAOYSA-N
XLogP7.86
TPSA159.66 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.03
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate (CID 131986586) is ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNC(=O)OC(C)(C)C)c(C)nn1CC.
What is the InChIKey of ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate?
The InChIKey is NORNVMSKGXXPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61N9O6/c1-10-52-39(41(55)58-11-2)34(31(4)49-52)18-13-12-15-27-53-37(28-30(3)48-53)40(54)47-42-46-38-35(50(8)29-32-21-23-33(57-9)24-22-32)19-17-20-36(38)51(42)26-16-14-25-45-43(56)59-44(5,6)7/h17,19-24,28H,10-16,18,25-27,29H2,1-9H3,(H,45,56)(H,46,47,54).
What are the key properties of ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate?
ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate has a molecular weight of 812.03 g/mol, XLogP of 7.86, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 131986586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).