methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate

C37H52N6O6 — CID 123270971

IUPACmethyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate
SMILESCCc1ccc2ccc(C=CC(C)(C)C(=O)NC(C(=O)NC(CC(=O)N3CCCCC3)C(=O)N3CCCC(C(=O)OC)N3)C(C)C)cc2n1
InChIInChI=1S/C37H52N6O6/c1-7-27-16-15-26-14-13-25(22-29(26)38-27)17-18-37(4,5)36(48)40-32(24(2)3)33(45)39-30(23-31(44)42-19-9-8-10-20-42)34(46)43-21-11-12-28(41-43)35(47)49-6/h13-18,22,24,28,30,32,41H,7-12,19-21,23H2,1-6H3,(H,39,45)(H,40,48)
InChIKeyTULCHRLJTSDXFV-UHFFFAOYSA-N
MW676.86 g/mol
LogP3.53
Rot. Bonds12

About methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate

methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate (PubChem CID 123270971) has the molecular formula C37H52N6O6 and a molecular weight of 676.86 g/mol. Its IUPAC name is methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate
PubChem CID123270971
Molecular FormulaC37H52N6O6
Molecular Weight676.86 g/mol
Exact Mass676.39
IUPAC Namemethyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate
SMILESCCc1ccc2ccc(C=CC(C)(C)C(=O)NC(C(=O)NC(CC(=O)N3CCCCC3)C(=O)N3CCCC(C(=O)OC)N3)C(C)C)cc2n1
InChIInChI=1S/C37H52N6O6/c1-7-27-16-15-26-14-13-25(22-29(26)38-27)17-18-37(4,5)36(48)40-32(24(2)3)33(45)39-30(23-31(44)42-19-9-8-10-20-42)34(46)43-21-11-12-28(41-43)35(47)49-6/h13-18,22,24,28,30,32,41H,7-12,19-21,23H2,1-6H3,(H,39,45)(H,40,48)
InChIKeyTULCHRLJTSDXFV-UHFFFAOYSA-N
XLogP3.53
TPSA150.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.86
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126631027
(3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123150615
2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate
CID 123923378
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 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate
CID 163847698
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126628800
methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 163448272
2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
CID 123571782
(1R)-1-(7-ethenylquinolin-2-yl)ethanol;[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 162136101
[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126629937
[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
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate?
The IUPAC name of methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate (CID 123270971) is methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate?
The canonical SMILES for methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate is CCc1ccc2ccc(C=CC(C)(C)C(=O)NC(C(=O)NC(CC(=O)N3CCCCC3)C(=O)N3CCCC(C(=O)OC)N3)C(C)C)cc2n1.
What is the InChIKey of methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate?
The InChIKey is TULCHRLJTSDXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N6O6/c1-7-27-16-15-26-14-13-25(22-29(26)38-27)17-18-37(4,5)36(48)40-32(24(2)3)33(45)39-30(23-31(44)42-19-9-8-10-20-42)34(46)43-21-11-12-28(41-43)35(47)49-6/h13-18,22,24,28,30,32,41H,7-12,19-21,23H2,1-6H3,(H,39,45)(H,40,48).
What are the key properties of methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate?
methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate has a molecular weight of 676.86 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123270971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).