(2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide

C21H25N3O3 — CID 68605876

IUPAC(2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide
SMILESCC(C)C[C@](N)(C(N)=O)C1C(=O)Nc2ccccc2OC1c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-13(2)12-21(23,20(22)26)17-18(14-8-4-3-5-9-14)27-16-11-7-6-10-15(16)24-19(17)25/h3-11,13,17-18H,12,23H2,1-2H3,(H2,22,26)(H,24,25)/t17?,18?,21-/m1/s1
InChIKeySKGKCVMHRZGDPF-WIXQSORDSA-N
MW367.45 g/mol
LogP2.60
Rot. Bonds5

About (2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide

(2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide (PubChem CID 68605876) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide.

Molecular Properties

Compound Name(2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide
PubChem CID68605876
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide
SMILESCC(C)C[C@](N)(C(N)=O)C1C(=O)Nc2ccccc2OC1c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-13(2)12-21(23,20(22)26)17-18(14-8-4-3-5-9-14)27-16-11-7-6-10-15(16)24-19(17)25/h3-11,13,17-18H,12,23H2,1-2H3,(H2,22,26)(H,24,25)/t17?,18?,21-/m1/s1
InChIKeySKGKCVMHRZGDPF-WIXQSORDSA-N
XLogP2.60
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide?
The IUPAC name of (2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide (CID 68605876) is (2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide.
What is the SMILES notation for (2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide?
The canonical SMILES for (2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide is CC(C)C[C@](N)(C(N)=O)C1C(=O)Nc2ccccc2OC1c1ccccc1.
What is the InChIKey of (2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide?
The InChIKey is SKGKCVMHRZGDPF-WIXQSORDSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13(2)12-21(23,20(22)26)17-18(14-8-4-3-5-9-14)27-16-11-7-6-10-15(16)24-19(17)25/h3-11,13,17-18H,12,23H2,1-2H3,(H2,22,26)(H,24,25)/t17?,18?,21-/m1/s1.
What are the key properties of (2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide?
(2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide has a molecular weight of 367.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide is sourced from PubChem (CID 68605876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).