(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

C26H17Cl2F2N3O4 — CID 146614495

IUPAC(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C26H17Cl2F2N3O4/c27-15-5-1-6-16(28)21(15)24(34)32-19-10-9-13(14-4-3-11-31-23(14)19)12-20(26(36)37)33-25(35)22-17(29)7-2-8-18(22)30/h1-11,20H,12H2,(H,32,34)(H,33,35)(H,36,37)/t20-/m0/s1
InChIKeyNCHBIUAYGRBGFM-FQEVSTJZSA-N
MW544.34 g/mol
LogP5.50
Rot. Bonds7

About (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146614495) has the molecular formula C26H17Cl2F2N3O4 and a molecular weight of 544.34 g/mol. Its IUPAC name is (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID146614495
Molecular FormulaC26H17Cl2F2N3O4
Molecular Weight544.34 g/mol
Exact Mass543.06
IUPAC Name(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C26H17Cl2F2N3O4/c27-15-5-1-6-16(28)21(15)24(34)32-19-10-9-13(14-4-3-11-31-23(14)19)12-20(26(36)37)33-25(35)22-17(29)7-2-8-18(22)30/h1-11,20H,12H2,(H,32,34)(H,33,35)(H,36,37)/t20-/m0/s1
InChIKeyNCHBIUAYGRBGFM-FQEVSTJZSA-N
XLogP5.50
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.34
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146614495) is (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)c2ncccc12)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is NCHBIUAYGRBGFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H17Cl2F2N3O4/c27-15-5-1-6-16(28)21(15)24(34)32-19-10-9-13(14-4-3-11-31-23(14)19)12-20(26(36)37)33-25(35)22-17(29)7-2-8-18(22)30/h1-11,20H,12H2,(H,32,34)(H,33,35)(H,36,37)/t20-/m0/s1.
What are the key properties of (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 544.34 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146614495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).