(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C28H24Cl2N2O4 — CID 68806150

IUPAC(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2=CCN(C(=O)c3ccccc3)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H24Cl2N2O4/c29-22-7-4-8-23(30)25(22)26(33)31-24(28(35)36)17-18-9-11-19(12-10-18)20-13-15-32(16-14-20)27(34)21-5-2-1-3-6-21/h1-13,24H,14-17H2,(H,31,33)(H,35,36)/t24-/m0/s1
InChIKeyLBCQNURZNLKVQQ-DEOSSOPVSA-N
MW523.42 g/mol
LogP5.35
Rot. Bonds7

About (2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 68806150) has the molecular formula C28H24Cl2N2O4 and a molecular weight of 523.42 g/mol. Its IUPAC name is (2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID68806150
Molecular FormulaC28H24Cl2N2O4
Molecular Weight523.42 g/mol
Exact Mass522.11
IUPAC Name(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2=CCN(C(=O)c3ccccc3)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H24Cl2N2O4/c29-22-7-4-8-23(30)25(22)26(33)31-24(28(35)36)17-18-9-11-19(12-10-18)20-13-15-32(16-14-20)27(34)21-5-2-1-3-6-21/h1-13,24H,14-17H2,(H,31,33)(H,35,36)/t24-/m0/s1
InChIKeyLBCQNURZNLKVQQ-DEOSSOPVSA-N
XLogP5.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.42
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68808154
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68927849
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68930389
(2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 16739999
(2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68803048
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
CID 160795093
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68801227
(2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 141178412
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68800651
(3,4-dichlorophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 2568947
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
CID 54277081
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10279543

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 68806150) is (2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(C2=CCN(C(=O)c3ccccc3)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is LBCQNURZNLKVQQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24Cl2N2O4/c29-22-7-4-8-23(30)25(22)26(33)31-24(28(35)36)17-18-9-11-19(12-10-18)20-13-15-32(16-14-20)27(34)21-5-2-1-3-6-21/h1-13,24H,14-17H2,(H,31,33)(H,35,36)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 523.42 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 68806150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).