[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate

C19H22N2O7 — CID 8577200

IUPAC[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
SMILESC[C@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCNC1=O
InChIInChI=1S/C19H22N2O7/c1-12(18(24)21-8-7-20-19(21)25)28-17(23)6-4-14(22)13-3-5-15-16(11-13)27-10-2-9-26-15/h3,5,11-12H,2,4,6-10H2,1H3,(H,20,25)/t12-/m0/s1
InChIKeyCGBWVKMBEGGXIS-LBPRGKRZSA-N
MW390.39 g/mol
LogP1.29
Rot. Bonds6

About [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate

[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate (PubChem CID 8577200) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
PubChem CID8577200
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
SMILESC[C@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCNC1=O
InChIInChI=1S/C19H22N2O7/c1-12(18(24)21-8-7-20-19(21)25)28-17(23)6-4-14(22)13-3-5-15-16(11-13)27-10-2-9-26-15/h3,5,11-12H,2,4,6-10H2,1H3,(H,20,25)/t12-/m0/s1
InChIKeyCGBWVKMBEGGXIS-LBPRGKRZSA-N
XLogP1.29
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate with MolForge

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892497
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892493
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 8577214
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 51917569
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 2478975
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 46617596
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-iodobenzoate
CID 18090807
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192249
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
CID 62791958
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one
CID 31877165

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate (CID 8577200) is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate is C[C@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCNC1=O.
What is the InChIKey of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The InChIKey is CGBWVKMBEGGXIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-12(18(24)21-8-7-20-19(21)25)28-17(23)6-4-14(22)13-3-5-15-16(11-13)27-10-2-9-26-15/h3,5,11-12H,2,4,6-10H2,1H3,(H,20,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate has a molecular weight of 390.39 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate is sourced from PubChem (CID 8577200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).