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

C76H110N8O17 — CID 160613125

IUPACtert-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
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3ccc(/C=C/CC(=O)OC(C)(C)C)cc3n2)N1.C[C@@H](O)c1ccc2ccc(/C=C/CC(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C38H54N4O8.C19H33N3O6.C19H23NO3/c1-23(2)28(22-33(44)50-38(8,9)10)34(45)39-24(3)35(46)42-20-12-14-30(41-42)36(47)48-25(4)29-19-18-27-17-16-26(21-31(27)40-29)13-11-15-32(43)49-37(5,6)7;1-11(2)13(10-15(23)28-19(4,5)6)16(24)20-12(3)17(25)22-9-7-8-14(21-22)18(26)27;1-13(21)16-11-10-15-9-8-14(12-17(15)20-16)6-5-7-18(22)23-19(2,3)4/h11,13,16-19,21,23-25,28,30,41H,12,14-15,20,22H2,1-10H3,(H,39,45);11-14,21H,7-10H2,1-6H3,(H,20,24)(H,26,27);5-6,8-13,21H,7H2,1-4H3/b13-11+;;6-5+/t24-,25+,28-,30-;12-,13-,14-;13-/m001/s1
InChIKeyRFSVERLHBLHAMJ-MSWKMUGQSA-N
MW1407.75 g/mol
LogP10.70
Rot. Bonds23

About 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

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 (PubChem CID 160613125) has the molecular formula C76H110N8O17 and a molecular weight of 1407.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160613125
Molecular FormulaC76H110N8O17
Molecular Weight1407.75 g/mol
Exact Mass1406.80
IUPAC Nametert-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
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3ccc(/C=C/CC(=O)OC(C)(C)C)cc3n2)N1.C[C@@H](O)c1ccc2ccc(/C=C/CC(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C38H54N4O8.C19H33N3O6.C19H23NO3/c1-23(2)28(22-33(44)50-38(8,9)10)34(45)39-24(3)35(46)42-20-12-14-30(41-42)36(47)48-25(4)29-19-18-27-17-16-26(21-31(27)40-29)13-11-15-32(43)49-37(5,6)7;1-11(2)13(10-15(23)28-19(4,5)6)16(24)20-12(3)17(25)22-9-7-8-14(21-22)18(26)27;1-13(21)16-11-10-15-9-8-14(12-17(15)20-16)6-5-7-18(22)23-19(2,3)4/h11,13,16-19,21,23-25,28,30,41H,12,14-15,20,22H2,1-10H3,(H,39,45);11-14,21H,7-10H2,1-6H3,(H,20,24)(H,26,27);5-6,8-13,21H,7H2,1-4H3/b13-11+;;6-5+/t24-,25+,28-,30-;12-,13-,14-;13-/m001/s1
InChIKeyRFSVERLHBLHAMJ-MSWKMUGQSA-N
XLogP10.70
TPSA337.69 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001407.75
LogP ≤ 510.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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-[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
(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-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126629937
(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
[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 126629055
(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
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-[(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
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
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
(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 134235348

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3ccc(/C=C/CC(=O)OC(C)(C)C)cc3n2)N1.C[C@@H](O)c1ccc2ccc(/C=C/CC(=O)OC(C)(C)C)cc2n1.
What is the InChIKey of 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?
The InChIKey is RFSVERLHBLHAMJ-MSWKMUGQSA-N. The full InChI is InChI=1S/C38H54N4O8.C19H33N3O6.C19H23NO3/c1-23(2)28(22-33(44)50-38(8,9)10)34(45)39-24(3)35(46)42-20-12-14-30(41-42)36(47)48-25(4)29-19-18-27-17-16-26(21-31(27)40-29)13-11-15-32(43)49-37(5,6)7;1-11(2)13(10-15(23)28-19(4,5)6)16(24)20-12(3)17(25)22-9-7-8-14(21-22)18(26)27;1-13(21)16-11-10-15-9-8-14(12-17(15)20-16)6-5-7-18(22)23-19(2,3)4/h11,13,16-19,21,23-25,28,30,41H,12,14-15,20,22H2,1-10H3,(H,39,45);11-14,21H,7-10H2,1-6H3,(H,20,24)(H,26,27);5-6,8-13,21H,7H2,1-4H3/b13-11+;;6-5+/t24-,25+,28-,30-;12-,13-,14-;13-/m001/s1.
What are the key properties of 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?
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 has a molecular weight of 1407.75 g/mol, XLogP of 10.70, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160613125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).