(2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid

C26H23ClFN3O5 — CID 14991341

IUPAC(2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1ccc2nc(CF)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H23ClFN3O5/c1-2-11-31(15-16-3-8-22-20(12-16)21(27)13-18(14-28)29-22)19-6-4-17(5-7-19)25(34)30-23(26(35)36)9-10-24(32)33/h1,3-8,12-13,23H,9-11,14-15H2,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1
InChIKeyNAKFYEALFDBYDF-QHCPKHFHSA-N
MW511.94 g/mol
LogP4.05
Rot. Bonds11

About (2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid (PubChem CID 14991341) has the molecular formula C26H23ClFN3O5 and a molecular weight of 511.94 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
PubChem CID14991341
Molecular FormulaC26H23ClFN3O5
Molecular Weight511.94 g/mol
Exact Mass511.13
IUPAC Name(2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1ccc2nc(CF)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H23ClFN3O5/c1-2-11-31(15-16-3-8-22-20(12-16)21(27)13-18(14-28)29-22)19-6-4-17(5-7-19)25(34)30-23(26(35)36)9-10-24(32)33/h1,3-8,12-13,23H,9-11,14-15H2,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1
InChIKeyNAKFYEALFDBYDF-QHCPKHFHSA-N
XLogP4.05
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(2,4-dimethylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 14991332
(2S)-2-[[4-[(2-ethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 135722138
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 15138811
(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 134817156
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
CID 135474466
(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
CID 136649849
(2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 135424052
2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
CID 14888532
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[3-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]-5-oxopentanoic acid
CID 163923486
(2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 122500428
(2S)-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 135544370
3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid
CID 137181470

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid (CID 14991341) is (2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid is C#CCN(Cc1ccc2nc(CF)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is NAKFYEALFDBYDF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23ClFN3O5/c1-2-11-31(15-16-3-8-22-20(12-16)21(27)13-18(14-28)29-22)19-6-4-17(5-7-19)25(34)30-23(26(35)36)9-10-24(32)33/h1,3-8,12-13,23H,9-11,14-15H2,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 511.94 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14991341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).