(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

C65H92N8O13 — CID 162136101

IUPAC(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
SMILESC=Cc1ccc2ccc([C@@H](C)O)nc2c1.C=Cc1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)N3)nc2c1.COC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)N1
InChIInChI=1S/C32H44N4O6.C20H35N3O6.C13H13NO/c1-9-22-12-13-23-14-15-25(34-27(23)17-22)21(5)41-31(40)26-11-10-16-36(35-26)30(39)20(4)33-29(38)24(19(2)3)18-28(37)42-32(6,7)8;1-12(2)14(11-16(24)29-20(4,5)6)17(25)21-13(3)18(26)23-10-8-9-15(22-23)19(27)28-7;1-3-10-4-5-11-6-7-12(9(2)15)14-13(11)8-10/h9,12-15,17,19-21,24,26,35H,1,10-11,16,18H2,2-8H3,(H,33,38);12-15,22H,8-11H2,1-7H3,(H,21,25);3-9,15H,1H2,2H3/t20-,21+,24-,26-;13-,14-,15-;9-/m001/s1
InChIKeyZJHRDCICQDWVOH-HBROOBHZSA-N
MW1193.49 g/mol
LogP8.58
Rot. Bonds19

About (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

(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 (PubChem CID 162136101) has the molecular formula C65H92N8O13 and a molecular weight of 1193.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162136101
Molecular FormulaC65H92N8O13
Molecular Weight1193.49 g/mol
Exact Mass1192.68
IUPAC Name(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
SMILESC=Cc1ccc2ccc([C@@H](C)O)nc2c1.C=Cc1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)N3)nc2c1.COC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)N1
InChIInChI=1S/C32H44N4O6.C20H35N3O6.C13H13NO/c1-9-22-12-13-23-14-15-25(34-27(23)17-22)21(5)41-31(40)26-11-10-16-36(35-26)30(39)20(4)33-29(38)24(19(2)3)18-28(37)42-32(6,7)8;1-12(2)14(11-16(24)29-20(4,5)6)17(25)21-13(3)18(26)23-10-8-9-15(22-23)19(27)28-7;1-3-10-4-5-11-6-7-12(9(2)15)14-13(11)8-10/h9,12-15,17,19-21,24,26,35H,1,10-11,16,18H2,2-8H3,(H,33,38);12-15,22H,8-11H2,1-7H3,(H,21,25);3-9,15H,1H2,2H3/t20-,21+,24-,26-;13-,14-,15-;9-/m001/s1
InChIKeyZJHRDCICQDWVOH-HBROOBHZSA-N
XLogP8.58
TPSA274.09 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.49
LogP ≤ 58.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
[(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
(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
[(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 159219696
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
[(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 162156881
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
(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 (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123780275
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
tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 162208175

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=Cc1ccc2ccc([C@@H](C)O)nc2c1.C=Cc1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)N3)nc2c1.COC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)N1.
What is the InChIKey of (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?
The InChIKey is ZJHRDCICQDWVOH-HBROOBHZSA-N. The full InChI is InChI=1S/C32H44N4O6.C20H35N3O6.C13H13NO/c1-9-22-12-13-23-14-15-25(34-27(23)17-22)21(5)41-31(40)26-11-10-16-36(35-26)30(39)20(4)33-29(38)24(19(2)3)18-28(37)42-32(6,7)8;1-12(2)14(11-16(24)29-20(4,5)6)17(25)21-13(3)18(26)23-10-8-9-15(22-23)19(27)28-7;1-3-10-4-5-11-6-7-12(9(2)15)14-13(11)8-10/h9,12-15,17,19-21,24,26,35H,1,10-11,16,18H2,2-8H3,(H,33,38);12-15,22H,8-11H2,1-7H3,(H,21,25);3-9,15H,1H2,2H3/t20-,21+,24-,26-;13-,14-,15-;9-/m001/s1.
What are the key properties of (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?
(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 has a molecular weight of 1193.49 g/mol, XLogP of 8.58, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162136101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).