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

C30H34F3N3O6S — CID 155542412

IUPAC(2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccccc3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N3O4S.C2HF3O2/c1-18-13-22(32)14-19(2)23(18)17-25(29)28(33)30-26-11-12-31(36(3,34)35)27-10-9-21(16-24(26)27)15-20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-10,13-14,16,25-26,32H,11-12,15,17,29H2,1-3H3,(H,30,33);(H,6,7)/t25-,26+;/m0./s1
InChIKeyMFXUORIZUYWLGB-ZDGKEXRSSA-N
MW621.68 g/mol
LogP4.13
Rot. Bonds7

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

(2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155542412) has the molecular formula C30H34F3N3O6S and a molecular weight of 621.68 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155542412
Molecular FormulaC30H34F3N3O6S
Molecular Weight621.68 g/mol
Exact Mass621.21
IUPAC Name(2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccccc3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N3O4S.C2HF3O2/c1-18-13-22(32)14-19(2)23(18)17-25(29)28(33)30-26-11-12-31(36(3,34)35)27-10-9-21(16-24(26)27)15-20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-10,13-14,16,25-26,32H,11-12,15,17,29H2,1-3H3,(H,30,33);(H,6,7)/t25-,26+;/m0./s1
InChIKeyMFXUORIZUYWLGB-ZDGKEXRSSA-N
XLogP4.13
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.68
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

H-Dmt-Tic-Gly-NH-Ph
CID 11016572
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 24768397
H-Dmt-Tic-Asp-NH-Ph
CID 25033885
H-Dmt-Tic-D-Asp-NH-Ph
CID 25033945
H-Dmt-Tic-D-Asp-N(Me)-Ph
CID 25033947
H-Dmt-Tic-Gly-N(Me)-Ph
CID 25034012
H-Dmt-Tic-Asp-N(Me)-Ph
CID 25034014
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 10320450
(S)-2-Amino-N-(6-benzyl-1,2,3,4-tetrahydro-quinolin-4-yl)-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionamide
CID 44323614
(S)-N-((S)-5-acetamido-6-oxo-6-(phenylamino)hexyl)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44431286
(S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-N-((S)-5-amino-6-oxo-6-(phenylamino)hexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44431287
(R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamido)-N-(2-oxo-2-((S)-1-oxo-3-phenyl-1-(4-(N-phenylpropionamido)piperidin-1-yl)propan-2-ylamino)ethyl)hexanamide
CID 50994380

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155542412) is (2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccccc3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MFXUORIZUYWLGB-ZDGKEXRSSA-N. The full InChI is InChI=1S/C28H33N3O4S.C2HF3O2/c1-18-13-22(32)14-19(2)23(18)17-25(29)28(33)30-26-11-12-31(36(3,34)35)27-10-9-21(16-24(26)27)15-20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-10,13-14,16,25-26,32H,11-12,15,17,29H2,1-3H3,(H,30,33);(H,6,7)/t25-,26+;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 621.68 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4R)-6-benzyl-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155542412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).