(2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid

C35H29ClN4O3 — CID 11650040

IUPAC(2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)c1cc(N2CCCc3ccccc32)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C35H29ClN4O3/c36-28-18-12-23(13-19-28)21-30(35(42)43)38-34(41)29-22-32(40-20-6-10-26-9-4-5-11-31(26)40)39-33(37-29)27-16-14-25(15-17-27)24-7-2-1-3-8-24/h1-5,7-9,11-19,22,30H,6,10,20-21H2,(H,38,41)(H,42,43)/t30-/m1/s1
InChIKeyWSWKSZBAZMFRPM-SSEXGKCCSA-N
MW589.10 g/mol
LogP6.97
Rot. Bonds8

About (2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid

(2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid (PubChem CID 11650040) has the molecular formula C35H29ClN4O3 and a molecular weight of 589.10 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid
PubChem CID11650040
Molecular FormulaC35H29ClN4O3
Molecular Weight589.10 g/mol
Exact Mass588.19
IUPAC Name(2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)c1cc(N2CCCc3ccccc32)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C35H29ClN4O3/c36-28-18-12-23(13-19-28)21-30(35(42)43)38-34(41)29-22-32(40-20-6-10-26-9-4-5-11-31(26)40)39-33(37-29)27-16-14-25(15-17-27)24-7-2-1-3-8-24/h1-5,7-9,11-19,22,30H,6,10,20-21H2,(H,38,41)(H,42,43)/t30-/m1/s1
InChIKeyWSWKSZBAZMFRPM-SSEXGKCCSA-N
XLogP6.97
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-tert-butyl-6-(2,3-dihydroindol-1-yl)-2-phenylpyrimidine-4-carboxamide
CID 112854327
N-[(4-chlorophenyl)methyl]-2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 112852645
[6-(2,3-dihydroindol-1-yl)-2-phenylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 112852970
N-[(4-chlorophenyl)methyl]-2-(3,4-dihydro-2H-quinolin-1-yl)pyridine-4-carboxamide
CID 109170889
6-(3,4-dihydro-2H-quinolin-1-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112848407
6-(2,3-dihydroindol-1-yl)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360664
(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718071
N-(4-acetylphenyl)-6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 112848790
N-(4-chlorophenyl)-6-(3,4-dihydro-2H-quinolin-1-yl)pyridine-3-carboxamide
CID 109162476
N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-amine
CID 112922676
N-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylpyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112880877
(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718049

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid (CID 11650040) is (2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)c1cc(N2CCCc3ccccc32)nc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid?
The InChIKey is WSWKSZBAZMFRPM-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H29ClN4O3/c36-28-18-12-23(13-19-28)21-30(35(42)43)38-34(41)29-22-32(40-20-6-10-26-9-4-5-11-31(26)40)39-33(37-29)27-16-14-25(15-17-27)24-7-2-1-3-8-24/h1-5,7-9,11-19,22,30H,6,10,20-21H2,(H,38,41)(H,42,43)/t30-/m1/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid?
(2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid has a molecular weight of 589.10 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11650040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).