(2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide

C21H25N3O2 — CID 11523177

IUPAC(2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide
SMILESCC1C(=O)N(NC(=O)[C@@H](N)C(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H25N3O2/c1-13-14-9-5-6-10-15(14)16-11-7-8-12-17(16)24(20(13)26)23-19(25)18(22)21(2,3)4/h5-13,18H,22H2,1-4H3,(H,23,25)/t13?,18-/m1/s1
InChIKeyWTTFZNWHRPYTBD-PQJIZZRHSA-N
MW351.45 g/mol
LogP3.21
Rot. Bonds2

About (2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide

(2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide (PubChem CID 11523177) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide
PubChem CID11523177
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide
SMILESCC1C(=O)N(NC(=O)[C@@H](N)C(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H25N3O2/c1-13-14-9-5-6-10-15(14)16-11-7-8-12-17(16)24(20(13)26)23-19(25)18(22)21(2,3)4/h5-13,18H,22H2,1-4H3,(H,23,25)/t13?,18-/m1/s1
InChIKeyWTTFZNWHRPYTBD-PQJIZZRHSA-N
XLogP3.21
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide (CID 11523177) is (2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide is CC1C(=O)N(NC(=O)[C@@H](N)C(C)(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
The InChIKey is WTTFZNWHRPYTBD-PQJIZZRHSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13-14-9-5-6-10-15(14)16-11-7-8-12-17(16)24(20(13)26)23-19(25)18(22)21(2,3)4/h5-13,18H,22H2,1-4H3,(H,23,25)/t13?,18-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
(2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide has a molecular weight of 351.45 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide is sourced from PubChem (CID 11523177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).