(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide

C29H21Cl2N7O3 — CID 135296835

IUPAC(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide
SMILESO=C1NCc2ccc(NC(=O)[C@H](Cc3ccccc3)n3cnc(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)cc21
InChIInChI=1S/C29H21Cl2N7O3/c30-19-7-9-24(38-15-26(31)35-36-38)22(11-19)23-13-27(39)37(16-33-23)25(10-17-4-2-1-3-5-17)29(41)34-20-8-6-18-14-32-28(40)21(18)12-20/h1-9,11-13,15-16,25H,10,14H2,(H,32,40)(H,34,41)/t25-/m0/s1
InChIKeyRKQCUABJCVNEPR-VWLOTQADSA-N
MW586.44 g/mol
LogP4.46
Rot. Bonds7

About (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide

(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide (PubChem CID 135296835) has the molecular formula C29H21Cl2N7O3 and a molecular weight of 586.44 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide
PubChem CID135296835
Molecular FormulaC29H21Cl2N7O3
Molecular Weight586.44 g/mol
Exact Mass585.11
IUPAC Name(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide
SMILESO=C1NCc2ccc(NC(=O)[C@H](Cc3ccccc3)n3cnc(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)cc21
InChIInChI=1S/C29H21Cl2N7O3/c30-19-7-9-24(38-15-26(31)35-36-38)22(11-19)23-13-27(39)37(16-33-23)25(10-17-4-2-1-3-5-17)29(41)34-20-8-6-18-14-32-28(40)21(18)12-20/h1-9,11-13,15-16,25H,10,14H2,(H,32,40)(H,34,41)/t25-/m0/s1
InChIKeyRKQCUABJCVNEPR-VWLOTQADSA-N
XLogP4.46
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide
CID 135288957
N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
CID 126525297
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(4-imidazol-1-ylphenyl)-3-phenylpropanamide
CID 135288962
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide
CID 126525960
ethyl 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzoate
CID 135300144
(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
CID 126553642
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 126554653
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide
CID 126553925
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(1H-indol-4-yl)-3-phenylpropanamide
CID 126553755
2-[3-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]pyrazol-1-yl]acetic acid
CID 138704955
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 135288645
6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one
CID 159194363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide (CID 135296835) is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide is O=C1NCc2ccc(NC(=O)[C@H](Cc3ccccc3)n3cnc(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)cc21.
What is the InChIKey of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide?
The InChIKey is RKQCUABJCVNEPR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H21Cl2N7O3/c30-19-7-9-24(38-15-26(31)35-36-38)22(11-19)23-13-27(39)37(16-33-23)25(10-17-4-2-1-3-5-17)29(41)34-20-8-6-18-14-32-28(40)21(18)12-20/h1-9,11-13,15-16,25H,10,14H2,(H,32,40)(H,34,41)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide?
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide has a molecular weight of 586.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide is sourced from PubChem (CID 135296835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).