tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate

C41H53N13O4 — CID 154942457

IUPACtert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate
SMILESCCn1nc(C)cc1Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(Nc2cc(C)nn2CC)nc2cc(C(=O)N(C)CCCNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C41H53N13O4/c1-9-53-34(22-26(3)48-53)46-38-44-30-24-28(36(42)55)14-16-32(30)51(38)20-11-12-21-52-33-17-15-29(37(56)50(8)19-13-18-43-40(57)58-41(5,6)7)25-31(33)45-39(52)47-35-23-27(4)49-54(35)10-2/h11-12,14-17,22-25H,9-10,13,18-21H2,1-8H3,(H2,42,55)(H,43,57)(H,44,46)(H,45,47)/b12-11+
InChIKeyKIZCOKYDKHTOEK-VAWYXSNFSA-N
MW791.96 g/mol
LogP6.26
Rot. Bonds16

About tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate

tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate (PubChem CID 154942457) has the molecular formula C41H53N13O4 and a molecular weight of 791.96 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate
PubChem CID154942457
Molecular FormulaC41H53N13O4
Molecular Weight791.96 g/mol
Exact Mass791.43
IUPAC Nametert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate
SMILESCCn1nc(C)cc1Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(Nc2cc(C)nn2CC)nc2cc(C(=O)N(C)CCCNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C41H53N13O4/c1-9-53-34(22-26(3)48-53)46-38-44-30-24-28(36(42)55)14-16-32(30)51(38)20-11-12-21-52-33-17-15-29(37(56)50(8)19-13-18-43-40(57)58-41(5,6)7)25-31(33)45-39(52)47-35-23-27(4)49-54(35)10-2/h11-12,14-17,22-25H,9-10,13,18-21H2,1-8H3,(H2,42,55)(H,43,57)(H,44,46)(H,45,47)/b12-11+
InChIKeyKIZCOKYDKHTOEK-VAWYXSNFSA-N
XLogP6.26
TPSA197.07 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.96
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate (CID 154942457) is tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate is CCn1nc(C)cc1Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(Nc2cc(C)nn2CC)nc2cc(C(=O)N(C)CCCNC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate?
The InChIKey is KIZCOKYDKHTOEK-VAWYXSNFSA-N. The full InChI is InChI=1S/C41H53N13O4/c1-9-53-34(22-26(3)48-53)46-38-44-30-24-28(36(42)55)14-16-32(30)51(38)20-11-12-21-52-33-17-15-29(37(56)50(8)19-13-18-43-40(57)58-41(5,6)7)25-31(33)45-39(52)47-35-23-27(4)49-54(35)10-2/h11-12,14-17,22-25H,9-10,13,18-21H2,1-8H3,(H2,42,55)(H,43,57)(H,44,46)(H,45,47)/b12-11+.
What are the key properties of tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate?
tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate has a molecular weight of 791.96 g/mol, XLogP of 6.26, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate is sourced from PubChem (CID 154942457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).