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

C32H33F3N4O4 — CID 155536454

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32N4O2.C2HF3O2/c1-18-11-23(35)12-19(2)24(18)16-26(31)30(36)34-29-9-10-32-28-8-7-20(15-25(28)29)13-21-14-22-5-3-4-6-27(22)33-17-21;3-2(4,5)1(6)7/h3-8,11-12,14-15,17,26,29,32,35H,9-10,13,16,31H2,1-2H3,(H,34,36);(H,6,7)/t26-,29+;/m0./s1
InChIKeyJJNMCSMLRZEMFM-HVCYTNTHSA-N
MW594.63 g/mol
LogP5.32
Rot. Bonds6

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

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155536454) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID155536454
Molecular FormulaC32H33F3N4O4
Molecular Weight594.63 g/mol
Exact Mass594.25
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32N4O2.C2HF3O2/c1-18-11-23(35)12-19(2)24(18)16-26(31)30(36)34-29-9-10-32-28-8-7-20(15-25(28)29)13-21-14-22-5-3-4-6-27(22)33-17-21;3-2(4,5)1(6)7/h3-8,11-12,14-15,17,26,29,32,35H,9-10,13,16,31H2,1-2H3,(H,34,36);(H,6,7)/t26-,29+;/m0./s1
InChIKeyJJNMCSMLRZEMFM-HVCYTNTHSA-N
XLogP5.32
TPSA137.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 44177670
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345931
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345944
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(isoquinolin-5-ylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 44346181
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-8-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44346182
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44346183
(R)-N-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-1-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)piperidine-3-carboxamide
CID 44592573
H-Tyr(2,6-diMe)-DL-Tic-Trp-OH
CID 76316988
2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 118731877
2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 118731881
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide
CID 122187725
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127048683

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 155536454) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JJNMCSMLRZEMFM-HVCYTNTHSA-N. The full InChI is InChI=1S/C30H32N4O2.C2HF3O2/c1-18-11-23(35)12-19(2)24(18)16-26(31)30(36)34-29-9-10-32-28-8-7-20(15-25(28)29)13-21-14-22-5-3-4-6-27(22)33-17-21;3-2(4,5)1(6)7/h3-8,11-12,14-15,17,26,29,32,35H,9-10,13,16,31H2,1-2H3,(H,34,36);(H,6,7)/t26-,29+;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.63 g/mol, XLogP of 5.32, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155536454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).