[1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate

C32H43N5O7 — CID 134235203

IUPAC[1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate
SMILESCCc1ccc2ccc(/C=C/C3(C(=O)OC(C(=O)NC(C)C(=O)N4CCCC(C(N)=O)N4)C(C)C)COCCOC3)cc2n1
InChIInChI=1S/C32H43N5O7/c1-5-24-11-10-23-9-8-22(17-26(23)35-24)12-13-32(18-42-15-16-43-19-32)31(41)44-27(20(2)3)29(39)34-21(4)30(40)37-14-6-7-25(36-37)28(33)38/h8-13,17,20-21,25,27,36H,5-7,14-16,18-19H2,1-4H3,(H2,33,38)(H,34,39)/b13-12+
InChIKeyHQRGQFMJNWFPNM-OUKQBFOZSA-N
MW609.72 g/mol
LogP1.90
Rot. Bonds10

About [1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate

[1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate (PubChem CID 134235203) has the molecular formula C32H43N5O7 and a molecular weight of 609.72 g/mol. Its IUPAC name is [1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate.

Molecular Properties

Compound Name[1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate
PubChem CID134235203
Molecular FormulaC32H43N5O7
Molecular Weight609.72 g/mol
Exact Mass609.32
IUPAC Name[1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate
SMILESCCc1ccc2ccc(/C=C/C3(C(=O)OC(C(=O)NC(C)C(=O)N4CCCC(C(N)=O)N4)C(C)C)COCCOC3)cc2n1
InChIInChI=1S/C32H43N5O7/c1-5-24-11-10-23-9-8-22(17-26(23)35-24)12-13-32(18-42-15-16-43-19-32)31(41)44-27(20(2)3)29(39)34-21(4)30(40)37-14-6-7-25(36-37)28(33)38/h8-13,17,20-21,25,27,36H,5-7,14-16,18-19H2,1-4H3,(H2,33,38)(H,34,39)/b13-12+
InChIKeyHQRGQFMJNWFPNM-OUKQBFOZSA-N
XLogP1.90
TPSA162.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate
CID 129107008
6-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxepane-6-carboxylic acid
CID 86706121
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134227359
(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 170334397
5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid
CID 86706086
methyl 1-[2-[[2-[[5-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-5-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123903442
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 170591136
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706092
1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
CID 123862452
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123977370
2,2,2-trichloroethyl (3S)-1-[(2R)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
CID 134227382
2,2,2-trichloroethyl (3S)-1-[2-[[2-[(E)-2,2-dimethyl-4-[2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134227337

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate?
The IUPAC name of [1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate (CID 134235203) is [1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate.
What is the SMILES notation for [1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate?
The canonical SMILES for [1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate is CCc1ccc2ccc(/C=C/C3(C(=O)OC(C(=O)NC(C)C(=O)N4CCCC(C(N)=O)N4)C(C)C)COCCOC3)cc2n1.
What is the InChIKey of [1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate?
The InChIKey is HQRGQFMJNWFPNM-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H43N5O7/c1-5-24-11-10-23-9-8-22(17-26(23)35-24)12-13-32(18-42-15-16-43-19-32)31(41)44-27(20(2)3)29(39)34-21(4)30(40)37-14-6-7-25(36-37)28(33)38/h8-13,17,20-21,25,27,36H,5-7,14-16,18-19H2,1-4H3,(H2,33,38)(H,34,39)/b13-12+.
What are the key properties of [1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate?
[1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate has a molecular weight of 609.72 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(3-carbamoyldiazinan-1-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 6-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]-1,4-dioxepane-6-carboxylate is sourced from PubChem (CID 134235203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).