tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid

C34H49N7O4 — CID 68868567

IUPACtert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid
SMILESCN(Cc1nc2ccccc2n1CC(C)(C)CN(C(=NC(=O)O)N(C(=O)O)C(C)(C)C)C(C)(C)C)C1CCCc2cccnc21
InChIInChI=1S/C34H49N7O4/c1-32(2,3)40(29(37-30(42)43)41(31(44)45)33(4,5)6)22-34(7,8)21-39-25-17-11-10-16-24(25)36-27(39)20-38(9)26-18-12-14-23-15-13-19-35-28(23)26/h10-11,13,15-17,19,26H,12,14,18,20-22H2,1-9H3,(H,42,43)(H,44,45)
InChIKeyWOIQGSXTZGYXHR-UHFFFAOYSA-N
MW619.81 g/mol
LogP6.88
Rot. Bonds7

About tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid

tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid (PubChem CID 68868567) has the molecular formula C34H49N7O4 and a molecular weight of 619.81 g/mol. Its IUPAC name is tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid
PubChem CID68868567
Molecular FormulaC34H49N7O4
Molecular Weight619.81 g/mol
Exact Mass619.38
IUPAC Nametert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid
SMILESCN(Cc1nc2ccccc2n1CC(C)(C)CN(C(=NC(=O)O)N(C(=O)O)C(C)(C)C)C(C)(C)C)C1CCCc2cccnc21
InChIInChI=1S/C34H49N7O4/c1-32(2,3)40(29(37-30(42)43)41(31(44)45)33(4,5)6)22-34(7,8)21-39-25-17-11-10-16-24(25)36-27(39)20-38(9)26-18-12-14-23-15-13-19-35-28(23)26/h10-11,13,15-17,19,26H,12,14,18,20-22H2,1-9H3,(H,42,43)(H,44,45)
InChIKeyWOIQGSXTZGYXHR-UHFFFAOYSA-N
XLogP6.88
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid?
The IUPAC name of tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid (CID 68868567) is tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid.
What is the SMILES notation for tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid?
The canonical SMILES for tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid is CN(Cc1nc2ccccc2n1CC(C)(C)CN(C(=NC(=O)O)N(C(=O)O)C(C)(C)C)C(C)(C)C)C1CCCc2cccnc21.
What is the InChIKey of tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid?
The InChIKey is WOIQGSXTZGYXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O4/c1-32(2,3)40(29(37-30(42)43)41(31(44)45)33(4,5)6)22-34(7,8)21-39-25-17-11-10-16-24(25)36-27(39)20-38(9)26-18-12-14-23-15-13-19-35-28(23)26/h10-11,13,15-17,19,26H,12,14,18,20-22H2,1-9H3,(H,42,43)(H,44,45).
What are the key properties of tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid?
tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid has a molecular weight of 619.81 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 68868567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).