(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid

C30H23ClF2N4O5 — CID 146614995

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid
SMILESCOCCNC(=O)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C30H23ClF2N4O5/c1-42-10-9-36-28(38)18-12-23(32)26(24(33)13-18)29(39)37-25(30(40)41)14-17-5-7-21(27-19(17)3-2-8-35-27)20-6-4-16(15-34)11-22(20)31/h2-8,11-13,25H,9-10,14H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t25-/m0/s1
InChIKeyPXOUAOFFYMLEEC-VWLOTQADSA-N
MW592.99 g/mol
LogP4.51
Rot. Bonds10

About (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid (PubChem CID 146614995) has the molecular formula C30H23ClF2N4O5 and a molecular weight of 592.99 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid
PubChem CID146614995
Molecular FormulaC30H23ClF2N4O5
Molecular Weight592.99 g/mol
Exact Mass592.13
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid
SMILESCOCCNC(=O)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C30H23ClF2N4O5/c1-42-10-9-36-28(38)18-12-23(32)26(24(33)13-18)29(39)37-25(30(40)41)14-17-5-7-21(27-19(17)3-2-8-35-27)20-6-4-16(15-34)11-22(20)31/h2-8,11-13,25H,9-10,14H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t25-/m0/s1
InChIKeyPXOUAOFFYMLEEC-VWLOTQADSA-N
XLogP4.51
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.99
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid (CID 146614995) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid is COCCNC(=O)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid?
The InChIKey is PXOUAOFFYMLEEC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H23ClF2N4O5/c1-42-10-9-36-28(38)18-12-23(32)26(24(33)13-18)29(39)37-25(30(40)41)14-17-5-7-21(27-19(17)3-2-8-35-27)20-6-4-16(15-34)11-22(20)31/h2-8,11-13,25H,9-10,14H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t25-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid has a molecular weight of 592.99 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).