tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate

C35H44N6O5 — CID 16732304

IUPACtert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2ccc(NC(=O)CN3N=C(C4CCCCC4)c4ccccc4N(CC(=O)C(C)(C)C)C3=O)cc21
InChIInChI=1S/C35H44N6O5/c1-34(2,3)29(42)19-40-27-15-11-10-14-25(27)32(23-12-8-7-9-13-23)38-41(33(40)45)20-30(43)37-24-16-17-26-28(18-24)39(22-36-26)21-31(44)46-35(4,5)6/h10-11,14-18,22-23H,7-9,12-13,19-21H2,1-6H3,(H,37,43)
InChIKeyGUHCPAVJCAJMFY-UHFFFAOYSA-N
MW628.77 g/mol
LogP6.16
Rot. Bonds8

About tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate

tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate (PubChem CID 16732304) has the molecular formula C35H44N6O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate
PubChem CID16732304
Molecular FormulaC35H44N6O5
Molecular Weight628.77 g/mol
Exact Mass628.34
IUPAC Nametert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2ccc(NC(=O)CN3N=C(C4CCCCC4)c4ccccc4N(CC(=O)C(C)(C)C)C3=O)cc21
InChIInChI=1S/C35H44N6O5/c1-34(2,3)29(42)19-40-27-15-11-10-14-25(27)32(23-12-8-7-9-13-23)38-41(33(40)45)20-30(43)37-24-16-17-26-28(18-24)39(22-36-26)21-31(44)46-35(4,5)6/h10-11,14-18,22-23H,7-9,12-13,19-21H2,1-6H3,(H,37,43)
InChIKeyGUHCPAVJCAJMFY-UHFFFAOYSA-N
XLogP6.16
TPSA126.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate (CID 16732304) is tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1cnc2ccc(NC(=O)CN3N=C(C4CCCCC4)c4ccccc4N(CC(=O)C(C)(C)C)C3=O)cc21.
What is the InChIKey of tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate?
The InChIKey is GUHCPAVJCAJMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O5/c1-34(2,3)29(42)19-40-27-15-11-10-14-25(27)32(23-12-8-7-9-13-23)38-41(33(40)45)20-30(43)37-24-16-17-26-28(18-24)39(22-36-26)21-31(44)46-35(4,5)6/h10-11,14-18,22-23H,7-9,12-13,19-21H2,1-6H3,(H,37,43).
What are the key properties of tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate?
tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate has a molecular weight of 628.77 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16732304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).