(2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane

C61H66N6O14 — CID 159055018

IUPAC(2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane
SMILESC.C.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](N)C(=O)O.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H33N3O8.C27H25N3O6.2CH4/c1-32(2,3)43-31(39)35-24(30(37)38)15-17-41-28-19-25-23(18-27(28)40-4)26(14-16-33-25)42-22-12-10-21(11-13-22)34-29(36)20-8-6-5-7-9-20;1-34-24-15-20-22(16-25(24)35-14-12-21(28)27(32)33)29-13-11-23(20)36-19-9-7-18(8-10-19)30-26(31)17-5-3-2-4-6-17;;/h5-14,16,18-19,24H,15,17H2,1-4H3,(H,34,36)(H,35,39)(H,37,38);2-11,13,15-16,21H,12,14,28H2,1H3,(H,30,31)(H,32,33);2*1H4/t24-;21-;;/m00../s1
InChIKeyJXTBOWKBAHEJKM-QTHHVULUSA-N
MW1107.23 g/mol
LogP11.78
Rot. Bonds21

About (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane

(2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane (PubChem CID 159055018) has the molecular formula C61H66N6O14 and a molecular weight of 1107.23 g/mol. Its IUPAC name is (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane
PubChem CID159055018
Molecular FormulaC61H66N6O14
Molecular Weight1107.23 g/mol
Exact Mass1106.46
IUPAC Name(2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane
SMILESC.C.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](N)C(=O)O.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H33N3O8.C27H25N3O6.2CH4/c1-32(2,3)43-31(39)35-24(30(37)38)15-17-41-28-19-25-23(18-27(28)40-4)26(14-16-33-25)42-22-12-10-21(11-13-22)34-29(36)20-8-6-5-7-9-20;1-34-24-15-20-22(16-25(24)35-14-12-21(28)27(32)33)29-13-11-23(20)36-19-9-7-18(8-10-19)30-26(31)17-5-3-2-4-6-17;;/h5-14,16,18-19,24H,15,17H2,1-4H3,(H,34,36)(H,35,39)(H,37,38);2-11,13,15-16,21H,12,14,28H2,1H3,(H,30,31)(H,32,33);2*1H4/t24-;21-;;/m00../s1
InChIKeyJXTBOWKBAHEJKM-QTHHVULUSA-N
XLogP11.78
TPSA278.31 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001107.23
LogP ≤ 511.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane with MolForge

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Related Compounds

Lucitanib
CID 25031915
N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
CID 11441375
N-[(5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)(phenyl)methyl]-2-(dimethylamino)acetamide
CID 24971366
N-(4-tert-butylphenyl)-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
CID 11329617
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-(2-methoxyethyl)naphthalene-1-carboxamide
CID 11362483
6-[(6,7-Dimethoxy-4-quinolinyl)oxy]-N-ethyl-1-naphthalenecarboxamide
CID 11486459
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-phenylnaphthalene-1-carboxamide
CID 11487747
6-(6,7-dimethoxyquinolin-4-yloxy)-N-methyl-1-naphthamide
CID 11749561
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-(4-fluorophenyl)naphthalene-1-carboxamide
CID 24822269
6-(6,7-Dimethoxyquinolin-4-yloxy)-N-p-tolylnaphthalene-1-carboxamide
CID 24822426
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-(3-fluorophenyl)naphthalene-1-carboxamide
CID 24824313
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-pyridin-3-ylnaphthalene-1-carboxamide
CID 24824316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane?
The IUPAC name of (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane (CID 159055018) is (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane.
What is the SMILES notation for (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane?
The canonical SMILES for (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane is C.C.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](N)C(=O)O.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane?
The InChIKey is JXTBOWKBAHEJKM-QTHHVULUSA-N. The full InChI is InChI=1S/C32H33N3O8.C27H25N3O6.2CH4/c1-32(2,3)43-31(39)35-24(30(37)38)15-17-41-28-19-25-23(18-27(28)40-4)26(14-16-33-25)42-22-12-10-21(11-13-22)34-29(36)20-8-6-5-7-9-20;1-34-24-15-20-22(16-25(24)35-14-12-21(28)27(32)33)29-13-11-23(20)36-19-9-7-18(8-10-19)30-26(31)17-5-3-2-4-6-17;;/h5-14,16,18-19,24H,15,17H2,1-4H3,(H,34,36)(H,35,39)(H,37,38);2-11,13,15-16,21H,12,14,28H2,1H3,(H,30,31)(H,32,33);2*1H4/t24-;21-;;/m00../s1.
What are the key properties of (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane?
(2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane has a molecular weight of 1107.23 g/mol, XLogP of 11.78, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid;(2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane is sourced from PubChem (CID 159055018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).