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

C36H37F3N4O5 — CID 155538528

IUPAC(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-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(C(=O)C2CC2)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C34H36N4O3.C2HF3O2/c1-20-13-26(39)14-21(2)27(20)18-29(35)33(40)37-31-11-12-38(34(41)24-8-9-24)32-10-7-22(17-28(31)32)15-23-16-25-5-3-4-6-30(25)36-19-23;3-2(4,5)1(6)7/h3-7,10,13-14,16-17,19,24,29,31,39H,8-9,11-12,15,18,35H2,1-2H3,(H,37,40);(H,6,7)/t29-,31+;/m0./s1
InChIKeySAXBSCKNEMJORC-GEEUVROYSA-N
MW662.71 g/mol
LogP5.66
Rot. Bonds7

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

(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155538528) has the molecular formula C36H37F3N4O5 and a molecular weight of 662.71 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-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)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155538528
Molecular FormulaC36H37F3N4O5
Molecular Weight662.71 g/mol
Exact Mass662.27
IUPAC Name(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-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(C(=O)C2CC2)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C34H36N4O3.C2HF3O2/c1-20-13-26(39)14-21(2)27(20)18-29(35)33(40)37-31-11-12-38(34(41)24-8-9-24)32-10-7-22(17-28(31)32)15-23-16-25-5-3-4-6-30(25)36-19-23;3-2(4,5)1(6)7/h3-7,10,13-14,16-17,19,24,29,31,39H,8-9,11-12,15,18,35H2,1-2H3,(H,37,40);(H,6,7)/t29-,31+;/m0./s1
InChIKeySAXBSCKNEMJORC-GEEUVROYSA-N
XLogP5.66
TPSA145.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.71
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-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)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155538528) is (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-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)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-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)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-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(C(=O)C2CC2)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is SAXBSCKNEMJORC-GEEUVROYSA-N. The full InChI is InChI=1S/C34H36N4O3.C2HF3O2/c1-20-13-26(39)14-21(2)27(20)18-29(35)33(40)37-31-11-12-38(34(41)24-8-9-24)32-10-7-22(17-28(31)32)15-23-16-25-5-3-4-6-30(25)36-19-23;3-2(4,5)1(6)7/h3-7,10,13-14,16-17,19,24,29,31,39H,8-9,11-12,15,18,35H2,1-2H3,(H,37,40);(H,6,7)/t29-,31+;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 662.71 g/mol, XLogP of 5.66, 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)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155538528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).