(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide

C28H33N3O2 — CID 71583623

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CCc3ccccc3)cc21
InChIInChI=1S/C28H33N3O2/c1-18-14-22(32)15-19(2)23(18)17-25(29)28(33)31-27-12-13-30-26-11-10-21(16-24(26)27)9-8-20-6-4-3-5-7-20/h3-7,10-11,14-16,25,27,30,32H,8-9,12-13,17,29H2,1-2H3,(H,31,33)/t25-,27+/m0/s1
InChIKeyPAYPABWTCYOWGX-AHKZPQOWSA-N
MW443.59 g/mol
LogP4.34
Rot. Bonds7

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide (PubChem CID 71583623) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
PubChem CID71583623
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CCc3ccccc3)cc21
InChIInChI=1S/C28H33N3O2/c1-18-14-22(32)15-19(2)23(18)17-25(29)28(33)31-27-12-13-30-26-11-10-21(16-24(26)27)9-8-20-6-4-3-5-7-20/h3-7,10-11,14-16,25,27,30,32H,8-9,12-13,17,29H2,1-2H3,(H,31,33)/t25-,27+/m0/s1
InChIKeyPAYPABWTCYOWGX-AHKZPQOWSA-N
XLogP4.34
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide (CID 71583623) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CCc3ccccc3)cc21.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide?
The InChIKey is PAYPABWTCYOWGX-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-18-14-22(32)15-19(2)23(18)17-25(29)28(33)31-27-12-13-30-26-11-10-21(16-24(26)27)9-8-20-6-4-3-5-7-20/h3-7,10-11,14-16,25,27,30,32H,8-9,12-13,17,29H2,1-2H3,(H,31,33)/t25-,27+/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide has a molecular weight of 443.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide is sourced from PubChem (CID 71583623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).