(2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

C32H38F3N3O5 — CID 155514661

IUPAC(2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(CN2CCc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N3O3.C2HF3O2/c1-4-36-29-10-9-22(18-33-12-11-23-7-5-6-8-24(23)19-33)15-25(29)17-32-30(35)28(31)16-27-20(2)13-26(34)14-21(27)3;3-2(4,5)1(6)7/h5-10,13-15,28,34H,4,11-12,16-19,31H2,1-3H3,(H,32,35);(H,6,7)/t28-;/m0./s1
InChIKeyCMFWRNBSTQWTOM-JCOPYZAKSA-N
MW601.67 g/mol
LogP4.79
Rot. Bonds9

About (2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155514661) has the molecular formula C32H38F3N3O5 and a molecular weight of 601.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155514661
Molecular FormulaC32H38F3N3O5
Molecular Weight601.67 g/mol
Exact Mass601.28
IUPAC Name(2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(CN2CCc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N3O3.C2HF3O2/c1-4-36-29-10-9-22(18-33-12-11-23-7-5-6-8-24(23)19-33)15-25(29)17-32-30(35)28(31)16-27-20(2)13-26(34)14-21(27)3;3-2(4,5)1(6)7/h5-10,13-15,28,34H,4,11-12,16-19,31H2,1-3H3,(H,32,35);(H,6,7)/t28-;/m0./s1
InChIKeyCMFWRNBSTQWTOM-JCOPYZAKSA-N
XLogP4.79
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-Amino-1-(3-benzyloxymethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-hydroxy-2,6-dimethyl-phenyl)-propan-1-one
CID 11091522
{(S)-5-[(S)-2-({2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-3-phenyl-propionylamino]-5-carbamoyl-pentyl}-carbamic acid benzyl ester
CID 11170478
(S)-2-[(S)-2-({2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-3-phenyl-propionylamino]-6-benzyloxycarbonylamino-hexanoic acid
CID 11411713
benzyl (S)-6-((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-1-(benzylamino)-1-oxohexan-2-ylcarbamate
CID 16739370
(S)-2-((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-6-(benzylamino)hexanoic acid
CID 49863724
H-Tyr(2,6-diMe)-Tic-Lys(Cbz)-NHBn
CID 70689891
(2S)-2-amino-N-[[5-(1,3-dihydroisoindole-2-carbonyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155516535
(2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155516811
(2S)-2-amino-N-[(5-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155522280
(2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155566581
(2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155569410
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9870965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155514661) is (2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is CCOc1ccc(CN2CCc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is CMFWRNBSTQWTOM-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H37N3O3.C2HF3O2/c1-4-36-29-10-9-22(18-33-12-11-23-7-5-6-8-24(23)19-33)15-25(29)17-32-30(35)28(31)16-27-20(2)13-26(34)14-21(27)3;3-2(4,5)1(6)7/h5-10,13-15,28,34H,4,11-12,16-19,31H2,1-3H3,(H,32,35);(H,6,7)/t28-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.67 g/mol, XLogP of 4.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155514661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).