2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide

C36H51N5O2 — CID 69406909

IUPAC2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide
SMILESCc1cccc2c1N(c1ccc(NC(=O)C(N)C(C)C)cc1)C(=O)N(C1CC(C)(C)CC(C)(C)C1)N=C2C1CCCCC1
InChIInChI=1S/C36H51N5O2/c1-23(2)30(37)33(42)38-26-16-18-27(19-17-26)40-32-24(3)12-11-15-29(32)31(25-13-9-8-10-14-25)39-41(34(40)43)28-20-35(4,5)22-36(6,7)21-28/h11-12,15-19,23,25,28,30H,8-10,13-14,20-22,37H2,1-7H3,(H,38,42)
InChIKeyHRTDGMFEUVNNAV-UHFFFAOYSA-N
MW585.84 g/mol
LogP8.38
Rot. Bonds6

About 2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide

2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide (PubChem CID 69406909) has the molecular formula C36H51N5O2 and a molecular weight of 585.84 g/mol. Its IUPAC name is 2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide
PubChem CID69406909
Molecular FormulaC36H51N5O2
Molecular Weight585.84 g/mol
Exact Mass585.40
IUPAC Name2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide
SMILESCc1cccc2c1N(c1ccc(NC(=O)C(N)C(C)C)cc1)C(=O)N(C1CC(C)(C)CC(C)(C)C1)N=C2C1CCCCC1
InChIInChI=1S/C36H51N5O2/c1-23(2)30(37)33(42)38-26-16-18-27(19-17-26)40-32-24(3)12-11-15-29(32)31(25-13-9-8-10-14-25)39-41(34(40)43)28-20-35(4,5)22-36(6,7)21-28/h11-12,15-19,23,25,28,30H,8-10,13-14,20-22,37H2,1-7H3,(H,38,42)
InChIKeyHRTDGMFEUVNNAV-UHFFFAOYSA-N
XLogP8.38
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.84
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide 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-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide (CID 69406909) is 2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide is Cc1cccc2c1N(c1ccc(NC(=O)C(N)C(C)C)cc1)C(=O)N(C1CC(C)(C)CC(C)(C)C1)N=C2C1CCCCC1.
What is the InChIKey of 2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide?
The InChIKey is HRTDGMFEUVNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O2/c1-23(2)30(37)33(42)38-26-16-18-27(19-17-26)40-32-24(3)12-11-15-29(32)31(25-13-9-8-10-14-25)39-41(34(40)43)28-20-35(4,5)22-36(6,7)21-28/h11-12,15-19,23,25,28,30H,8-10,13-14,20-22,37H2,1-7H3,(H,38,42).
What are the key properties of 2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide?
2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide has a molecular weight of 585.84 g/mol, XLogP of 8.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 69406909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).