(2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

C33H36F3N3O7 — CID 155569440

IUPAC(2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4c(c3)OCCO4)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C31H35N3O5.C2HF3O2/c1-18-12-23(36)13-19(2)24(18)17-26(32)31(37)33-27-8-9-34(20(3)35)28-6-4-21(15-25(27)28)14-22-5-7-29-30(16-22)39-11-10-38-29;3-2(4,5)1(6)7/h4-7,12-13,15-16,26-27,36H,8-11,14,17,32H2,1-3H3,(H,33,37);(H,6,7)/t26-,27+;/m0./s1
InChIKeyGRUJUBIBVYPOPR-MFHXMFJOSA-N
MW643.66 g/mol
LogP4.49
Rot. Bonds6

About (2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155569440) has the molecular formula C33H36F3N3O7 and a molecular weight of 643.66 g/mol. Its IUPAC name is (2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155569440
Molecular FormulaC33H36F3N3O7
Molecular Weight643.66 g/mol
Exact Mass643.25
IUPAC Name(2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4c(c3)OCCO4)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C31H35N3O5.C2HF3O2/c1-18-12-23(36)13-19(2)24(18)17-26(32)31(37)33-27-8-9-34(20(3)35)28-6-4-21(15-25(27)28)14-22-5-7-29-30(16-22)39-11-10-38-29;3-2(4,5)1(6)7/h4-7,12-13,15-16,26-27,36H,8-11,14,17,32H2,1-3H3,(H,33,37);(H,6,7)/t26-,27+;/m0./s1
InChIKeyGRUJUBIBVYPOPR-MFHXMFJOSA-N
XLogP4.49
TPSA151.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.66
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 127049274
ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate
CID 127050831
methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 127053153
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155517081
(2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155518099
(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155518842
(2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155522440
(2S)-N-[(4R)-1-acetyl-6-(1-benzofuran-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155522548
(2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155523518
(2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155527040
(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155529956
(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155532588

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155569440) is (2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4c(c3)OCCO4)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GRUJUBIBVYPOPR-MFHXMFJOSA-N. The full InChI is InChI=1S/C31H35N3O5.C2HF3O2/c1-18-12-23(36)13-19(2)24(18)17-26(32)31(37)33-27-8-9-34(20(3)35)28-6-4-21(15-25(27)28)14-22-5-7-29-30(16-22)39-11-10-38-29;3-2(4,5)1(6)7/h4-7,12-13,15-16,26-27,36H,8-11,14,17,32H2,1-3H3,(H,33,37);(H,6,7)/t26-,27+;/m0./s1.
What are the key properties of (2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 643.66 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4R)-1-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155569440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).