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

C30H37N9O3 — CID 68835620

IUPAC2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide
SMILESCN(c1ccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)cc1)c1nn[nH]n1
InChIInChI=1S/C30H37N9O3/c1-30(2,3)25(40)18-38-24-13-9-8-12-23(24)27(20-10-6-5-7-11-20)34-39(29(38)42)19-26(41)31-21-14-16-22(17-15-21)37(4)28-32-35-36-33-28/h8-9,12-17,20H,5-7,10-11,18-19H2,1-4H3,(H,31,41)(H,32,33,35,36)
InChIKeyQJZUYKPKGFEGON-UHFFFAOYSA-N
MW571.69 g/mol
LogP4.75
Rot. Bonds8

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

2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide (PubChem CID 68835620) has the molecular formula C30H37N9O3 and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide
PubChem CID68835620
Molecular FormulaC30H37N9O3
Molecular Weight571.69 g/mol
Exact Mass571.30
IUPAC Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide
SMILESCN(c1ccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)cc1)c1nn[nH]n1
InChIInChI=1S/C30H37N9O3/c1-30(2,3)25(40)18-38-24-13-9-8-12-23(24)27(20-10-6-5-7-11-20)34-39(29(38)42)19-26(41)31-21-14-16-22(17-15-21)37(4)28-32-35-36-33-28/h8-9,12-17,20H,5-7,10-11,18-19H2,1-4H3,(H,31,41)(H,32,33,35,36)
InChIKeyQJZUYKPKGFEGON-UHFFFAOYSA-N
XLogP4.75
TPSA139.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide?
The IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide (CID 68835620) is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[4-[methyl(2H-tetrazol-5-yl)amino]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-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide is CN(c1ccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)cc1)c1nn[nH]n1.
What is the InChIKey of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide?
The InChIKey is QJZUYKPKGFEGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O3/c1-30(2,3)25(40)18-38-24-13-9-8-12-23(24)27(20-10-6-5-7-11-20)34-39(29(38)42)19-26(41)31-21-14-16-22(17-15-21)37(4)28-32-35-36-33-28/h8-9,12-17,20H,5-7,10-11,18-19H2,1-4H3,(H,31,41)(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-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide?
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide has a molecular weight of 571.69 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide is sourced from PubChem (CID 68835620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).