(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide

C29H23Cl2N7O3 — CID 126554666

IUPAC(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide
SMILESCc1ccc2c(NC(=O)[C@H](Cc3ccccc3)n3cnc(-c4cc(Cl)ccc4N4C=C(Cl)NN4)cc3=O)noc2c1
InChIInChI=1S/C29H23Cl2N7O3/c1-17-7-9-20-25(11-17)41-35-28(20)33-29(40)24(12-18-5-3-2-4-6-18)37-16-32-22(14-27(37)39)21-13-19(30)8-10-23(21)38-15-26(31)34-36-38/h2-11,13-16,24,34,36H,12H2,1H3,(H,33,35,40)/t24-/m0/s1
InChIKeyCEJCBSCTIJPQNC-DEOSSOPVSA-N
MW588.46 g/mol
LogP5.30
Rot. Bonds7

About (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide

(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide (PubChem CID 126554666) has the molecular formula C29H23Cl2N7O3 and a molecular weight of 588.46 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide
PubChem CID126554666
Molecular FormulaC29H23Cl2N7O3
Molecular Weight588.46 g/mol
Exact Mass587.12
IUPAC Name(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide
SMILESCc1ccc2c(NC(=O)[C@H](Cc3ccccc3)n3cnc(-c4cc(Cl)ccc4N4C=C(Cl)NN4)cc3=O)noc2c1
InChIInChI=1S/C29H23Cl2N7O3/c1-17-7-9-20-25(11-17)41-35-28(20)33-29(40)24(12-18-5-3-2-4-6-18)37-16-32-22(14-27(37)39)21-13-19(30)8-10-23(21)38-15-26(31)34-36-38/h2-11,13-16,24,34,36H,12H2,1H3,(H,33,35,40)/t24-/m0/s1
InChIKeyCEJCBSCTIJPQNC-DEOSSOPVSA-N
XLogP5.30
TPSA117.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide (CID 126554666) is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide is Cc1ccc2c(NC(=O)[C@H](Cc3ccccc3)n3cnc(-c4cc(Cl)ccc4N4C=C(Cl)NN4)cc3=O)noc2c1.
What is the InChIKey of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide?
The InChIKey is CEJCBSCTIJPQNC-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H23Cl2N7O3/c1-17-7-9-20-25(11-17)41-35-28(20)33-29(40)24(12-18-5-3-2-4-6-18)37-16-32-22(14-27(37)39)21-13-19(30)8-10-23(21)38-15-26(31)34-36-38/h2-11,13-16,24,34,36H,12H2,1H3,(H,33,35,40)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide?
(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide has a molecular weight of 588.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(6-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 126554666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).