(2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C20H16BrCl2N3O5 — CID 68819267

IUPAC(2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C1CC(C(=O)NC[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2cc(Br)ccc2N1
InChIInChI=1S/C20H16BrCl2N3O5/c21-9-4-5-14-10(6-9)11(7-16(27)25-14)18(28)24-8-15(20(30)31)26-19(29)17-12(22)2-1-3-13(17)23/h1-6,11,15H,7-8H2,(H,24,28)(H,25,27)(H,26,29)(H,30,31)/t11?,15-/m0/s1
InChIKeyCDFYOTAQHQJJFE-MHTVFEQDSA-N
MW529.17 g/mol
LogP3.18
Rot. Bonds6

About (2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 68819267) has the molecular formula C20H16BrCl2N3O5 and a molecular weight of 529.17 g/mol. Its IUPAC name is (2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID68819267
Molecular FormulaC20H16BrCl2N3O5
Molecular Weight529.17 g/mol
Exact Mass526.97
IUPAC Name(2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C1CC(C(=O)NC[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2cc(Br)ccc2N1
InChIInChI=1S/C20H16BrCl2N3O5/c21-9-4-5-14-10(6-9)11(7-16(27)25-14)18(28)24-8-15(20(30)31)26-19(29)17-12(22)2-1-3-13(17)23/h1-6,11,15H,7-8H2,(H,24,28)(H,25,27)(H,26,29)(H,30,31)/t11?,15-/m0/s1
InChIKeyCDFYOTAQHQJJFE-MHTVFEQDSA-N
XLogP3.18
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.17
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 68819267) is (2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C1CC(C(=O)NC[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2cc(Br)ccc2N1.
What is the InChIKey of (2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is CDFYOTAQHQJJFE-MHTVFEQDSA-N. The full InChI is InChI=1S/C20H16BrCl2N3O5/c21-9-4-5-14-10(6-9)11(7-16(27)25-14)18(28)24-8-15(20(30)31)26-19(29)17-12(22)2-1-3-13(17)23/h1-6,11,15H,7-8H2,(H,24,28)(H,25,27)(H,26,29)(H,30,31)/t11?,15-/m0/s1.
What are the key properties of (2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 529.17 g/mol, XLogP of 3.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 68819267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).