[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

C18H23N3O6 — CID 8959308

IUPAC[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C18H23N3O6/c1-11(2)19-18(25)20-17(24)12(3)27-16(23)10-21-13-6-4-5-7-14(13)26-9-8-15(21)22/h4-7,11-12H,8-10H2,1-3H3,(H2,19,20,24,25)/t12-/m1/s1
InChIKeyIKKOYQVAEXGQMP-GFCCVEGCSA-N
MW377.40 g/mol
LogP0.97
Rot. Bonds5

About [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (PubChem CID 8959308) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
PubChem CID8959308
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C18H23N3O6/c1-11(2)19-18(25)20-17(24)12(3)27-16(23)10-21-13-6-4-5-7-14(13)26-9-8-15(21)22/h4-7,11-12H,8-10H2,1-3H3,(H2,19,20,24,25)/t12-/m1/s1
InChIKeyIKKOYQVAEXGQMP-GFCCVEGCSA-N
XLogP0.97
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630923
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959266
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630574
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959272
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630395
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630378
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630498
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630496
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959294
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630439
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630424

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (CID 8959308) is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)CN1C(=O)CCOc2ccccc21.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The InChIKey is IKKOYQVAEXGQMP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-11(2)19-18(25)20-17(24)12(3)27-16(23)10-21-13-6-4-5-7-14(13)26-9-8-15(21)22/h4-7,11-12H,8-10H2,1-3H3,(H2,19,20,24,25)/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate has a molecular weight of 377.40 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is sourced from PubChem (CID 8959308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).