2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide

C22H25N3O4 — CID 9145392

IUPAC2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2)C(C)C
InChIInChI=1S/C22H25N3O4/c1-12(2)19(25-21(27)16-8-6-5-7-13(16)3)22(28)23-15-9-10-18-17(11-15)24-20(26)14(4)29-18/h5-12,14,19H,1-4H3,(H,23,28)(H,24,26)(H,25,27)/t14-,19-/m0/s1
InChIKeyZOARBLRWTRXJSM-LIRRHRJNSA-N
MW395.46 g/mol
LogP3.11
Rot. Bonds5

About 2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide

2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 9145392) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID9145392
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2)C(C)C
InChIInChI=1S/C22H25N3O4/c1-12(2)19(25-21(27)16-8-6-5-7-13(16)3)22(28)23-15-9-10-18-17(11-15)24-20(26)14(4)29-18/h5-12,14,19H,1-4H3,(H,23,28)(H,24,26)(H,25,27)/t14-,19-/m0/s1
InChIKeyZOARBLRWTRXJSM-LIRRHRJNSA-N
XLogP3.11
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide with MolForge

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Related Compounds

2-methyl-N-[(2S)-4-methyl-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxopentan-2-yl]benzamide
CID 9145426
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2582323
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51147223
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
2-methyl-N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 9138694
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
N-[1-(3-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51149888
(2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9146461
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(2-methylphenyl)propanamide
CID 110778176

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide (CID 9145392) is 2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide is Cc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2)C(C)C.
What is the InChIKey of 2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is ZOARBLRWTRXJSM-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-12(2)19(25-21(27)16-8-6-5-7-13(16)3)22(28)23-15-9-10-18-17(11-15)24-20(26)14(4)29-18/h5-12,14,19H,1-4H3,(H,23,28)(H,24,26)(H,25,27)/t14-,19-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide?
2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 395.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9145392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).