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

C36H49N5O9 — CID 123903442

IUPACmethyl 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
SMILESCOC(=O)C1CCCN(C(=O)C(C)NC(=O)C(NC(=O)C2(C=Cc3ccc4ccc(C(C)OC(C)=O)nc4c3)COC(C)(C)OC2)C(C)C)N1
InChIInChI=1S/C36H49N5O9/c1-21(2)30(31(43)37-22(3)32(44)41-17-9-10-28(40-41)33(45)47-8)39-34(46)36(19-48-35(6,7)49-20-36)16-15-25-11-12-26-13-14-27(38-29(26)18-25)23(4)50-24(5)42/h11-16,18,21-23,28,30,40H,9-10,17,19-20H2,1-8H3,(H,37,43)(H,39,46)
InChIKeyGVSQEQVHEIASOK-UHFFFAOYSA-N
MW695.81 g/mol
LogP2.96
Rot. Bonds11

About 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

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 (PubChem CID 123903442) has the molecular formula C36H49N5O9 and a molecular weight of 695.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID123903442
Molecular FormulaC36H49N5O9
Molecular Weight695.81 g/mol
Exact Mass695.35
IUPAC Namemethyl 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
SMILESCOC(=O)C1CCCN(C(=O)C(C)NC(=O)C(NC(=O)C2(C=Cc3ccc4ccc(C(C)OC(C)=O)nc4c3)COC(C)(C)OC2)C(C)C)N1
InChIInChI=1S/C36H49N5O9/c1-21(2)30(31(43)37-22(3)32(44)41-17-9-10-28(40-41)33(45)47-8)39-34(46)36(19-48-35(6,7)49-20-36)16-15-25-11-12-26-13-14-27(38-29(26)18-25)23(4)50-24(5)42/h11-16,18,21-23,28,30,40H,9-10,17,19-20H2,1-8H3,(H,37,43)(H,39,46)
InChIKeyGVSQEQVHEIASOK-UHFFFAOYSA-N
XLogP2.96
TPSA174.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126629937
[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 126629055
2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123626177
(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
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123604242
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
(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
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
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
tert-butyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoate;[(1R)-1-[7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-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;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 160613125
(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 161138889
(3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123944503

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CCCN(C(=O)C(C)NC(=O)C(NC(=O)C2(C=Cc3ccc4ccc(C(C)OC(C)=O)nc4c3)COC(C)(C)OC2)C(C)C)N1.
What is the InChIKey of 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?
The InChIKey is GVSQEQVHEIASOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O9/c1-21(2)30(31(43)37-22(3)32(44)41-17-9-10-28(40-41)33(45)47-8)39-34(46)36(19-48-35(6,7)49-20-36)16-15-25-11-12-26-13-14-27(38-29(26)18-25)23(4)50-24(5)42/h11-16,18,21-23,28,30,40H,9-10,17,19-20H2,1-8H3,(H,37,43)(H,39,46).
What are the key properties of 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?
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 has a molecular weight of 695.81 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123903442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).