(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide

C28H30N4O — CID 169109374

IUPAC(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide
SMILESCCCc1ccc(-c2ccc([C@@H](Cn3ccnn3)C(=O)N[C@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H30N4O/c1-3-7-22-10-12-24(13-11-22)25-14-16-26(17-15-25)27(20-32-19-18-29-31-32)28(33)30-21(2)23-8-5-4-6-9-23/h4-6,8-19,21,27H,3,7,20H2,1-2H3,(H,30,33)/t21-,27-/m1/s1
InChIKeyQVJBSJPWPGTTHD-JIPXPUAJSA-N
MW438.58 g/mol
LogP5.56
Rot. Bonds9

About (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide

(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide (PubChem CID 169109374) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide
PubChem CID169109374
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide
SMILESCCCc1ccc(-c2ccc([C@@H](Cn3ccnn3)C(=O)N[C@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H30N4O/c1-3-7-22-10-12-24(13-11-22)25-14-16-26(17-15-25)27(20-32-19-18-29-31-32)28(33)30-21(2)23-8-5-4-6-9-23/h4-6,8-19,21,27H,3,7,20H2,1-2H3,(H,30,33)/t21-,27-/m1/s1
InChIKeyQVJBSJPWPGTTHD-JIPXPUAJSA-N
XLogP5.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide (CID 169109374) is (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide is CCCc1ccc(-c2ccc([C@@H](Cn3ccnn3)C(=O)N[C@H](C)c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide?
The InChIKey is QVJBSJPWPGTTHD-JIPXPUAJSA-N. The full InChI is InChI=1S/C28H30N4O/c1-3-7-22-10-12-24(13-11-22)25-14-16-26(17-15-25)27(20-32-19-18-29-31-32)28(33)30-21(2)23-8-5-4-6-9-23/h4-6,8-19,21,27H,3,7,20H2,1-2H3,(H,30,33)/t21-,27-/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide?
(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide has a molecular weight of 438.58 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 169109374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).