2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide

C30H36N8O3 — CID 16733182

IUPAC2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide
SMILESCC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(Cc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C30H36N8O3/c1-30(2,3)25(39)18-37-24-15-8-7-14-23(24)28(21-11-5-4-6-12-21)34-38(29(37)41)19-27(40)31-22-13-9-10-20(16-22)17-26-32-35-36-33-26/h7-10,13-16,21H,4-6,11-12,17-19H2,1-3H3,(H,31,40)(H,32,33,35,36)
InChIKeyRTINXANTUWQPRL-UHFFFAOYSA-N
MW556.67 g/mol
LogP4.57
Rot. Bonds8

About 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide

2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide (PubChem CID 16733182) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide
PubChem CID16733182
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide
SMILESCC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(Cc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C30H36N8O3/c1-30(2,3)25(39)18-37-24-15-8-7-14-23(24)28(21-11-5-4-6-12-21)34-38(29(37)41)19-27(40)31-22-13-9-10-20(16-22)17-26-32-35-36-33-26/h7-10,13-16,21H,4-6,11-12,17-19H2,1-3H3,(H,31,40)(H,32,33,35,36)
InChIKeyRTINXANTUWQPRL-UHFFFAOYSA-N
XLogP4.57
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide (CID 16733182) is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide is CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(Cc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide?
The InChIKey is RTINXANTUWQPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-30(2,3)25(39)18-37-24-15-8-7-14-23(24)28(21-11-5-4-6-12-21)34-38(29(37)41)19-27(40)31-22-13-9-10-20(16-22)17-26-32-35-36-33-26/h7-10,13-16,21H,4-6,11-12,17-19H2,1-3H3,(H,31,40)(H,32,33,35,36).
What are the key properties of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide?
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide has a molecular weight of 556.67 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 16733182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).