6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid

C39H43FN4O7 — CID 170553345

IUPAC6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid
SMILESC=CCOC(=O)N(C)C(CC(C)C)C(=O)N(C)CC(=O)NC(COc1cnc2ccc(F)cc2c1C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H43FN4O7/c1-6-19-50-39(49)44(5)32(20-25(2)3)37(46)43(4)23-34(45)42-31(35(26-13-9-7-10-14-26)27-15-11-8-12-16-27)24-51-33-22-41-30-18-17-28(40)21-29(30)36(33)38(47)48/h6-18,21-22,25,31-32,35H,1,19-20,23-24H2,2-5H3,(H,42,45)(H,47,48)
InChIKeyMIDWMGIJHMZKOX-UHFFFAOYSA-N
MW698.79 g/mol
LogP5.90
Rot. Bonds16

About 6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid

6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid (PubChem CID 170553345) has the molecular formula C39H43FN4O7 and a molecular weight of 698.79 g/mol. Its IUPAC name is 6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid
PubChem CID170553345
Molecular FormulaC39H43FN4O7
Molecular Weight698.79 g/mol
Exact Mass698.31
IUPAC Name6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid
SMILESC=CCOC(=O)N(C)C(CC(C)C)C(=O)N(C)CC(=O)NC(COc1cnc2ccc(F)cc2c1C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H43FN4O7/c1-6-19-50-39(49)44(5)32(20-25(2)3)37(46)43(4)23-34(45)42-31(35(26-13-9-7-10-14-26)27-15-11-8-12-16-27)24-51-33-22-41-30-18-17-28(40)21-29(30)36(33)38(47)48/h6-18,21-22,25,31-32,35H,1,19-20,23-24H2,2-5H3,(H,42,45)(H,47,48)
InChIKeyMIDWMGIJHMZKOX-UHFFFAOYSA-N
XLogP5.90
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid with MolForge

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Related Compounds

benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
CID 165125146
benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
CID 174205825
6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride
CID 174173111
3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyquinoline-4-carboxylic acid
CID 79591700
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1-phenylethyl)acetamide
CID 46585768
prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
CID 162704000
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-[(1R)-1-phenylethyl]acetamide
CID 9168111
2-(2-acetyl-4-fluorophenoxy)-N-(3-methyl-1-phenylbutyl)acetamide
CID 112772148
3-(3-ethoxy-2-hydroxypropoxy)quinoline-4-carboxylic acid
CID 79591696
4-[5-(2,4-dimethylpentoxy)-4-methyl-2-pyridinyl]-6-fluoroquinoline
CID 144940024
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
N-[2-[[(4-fluorophenyl)-phenylmethyl]amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 55583339

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid?
The IUPAC name of 6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid (CID 170553345) is 6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid is C=CCOC(=O)N(C)C(CC(C)C)C(=O)N(C)CC(=O)NC(COc1cnc2ccc(F)cc2c1C(=O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid?
The InChIKey is MIDWMGIJHMZKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN4O7/c1-6-19-50-39(49)44(5)32(20-25(2)3)37(46)43(4)23-34(45)42-31(35(26-13-9-7-10-14-26)27-15-11-8-12-16-27)24-51-33-22-41-30-18-17-28(40)21-29(30)36(33)38(47)48/h6-18,21-22,25,31-32,35H,1,19-20,23-24H2,2-5H3,(H,42,45)(H,47,48).
What are the key properties of 6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid?
6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid has a molecular weight of 698.79 g/mol, XLogP of 5.90, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 170553345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).