(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

C35H36F3N3O6 — CID 155522440

IUPAC(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
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C33H35N3O4.C2HF3O2/c1-19-13-24(37)14-20(2)26(19)18-28(34)32(38)35-29-11-12-36(33(39)22-8-9-22)30-10-7-21(16-27(29)30)15-25-17-23-5-3-4-6-31(23)40-25;3-2(4,5)1(6)7/h3-7,10,13-14,16-17,22,28-29,37H,8-9,11-12,15,18,34H2,1-2H3,(H,35,38);(H,6,7)/t28-,29+;/m0./s1
InChIKeyXOWCMOXFCILKHO-QBYKQQEBSA-N
MW651.68 g/mol
LogP5.85
Rot. Bonds7

About (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

(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 (PubChem CID 155522440) has the molecular formula C35H36F3N3O6 and a molecular weight of 651.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155522440
Molecular FormulaC35H36F3N3O6
Molecular Weight651.68 g/mol
Exact Mass651.26
IUPAC Name(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
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C33H35N3O4.C2HF3O2/c1-19-13-24(37)14-20(2)26(19)18-28(34)32(38)35-29-11-12-36(33(39)22-8-9-22)30-10-7-21(16-27(29)30)15-25-17-23-5-3-4-6-31(23)40-25;3-2(4,5)1(6)7/h3-7,10,13-14,16-17,22,28-29,37H,8-9,11-12,15,18,34H2,1-2H3,(H,35,38);(H,6,7)/t28-,29+;/m0./s1
InChIKeyXOWCMOXFCILKHO-QBYKQQEBSA-N
XLogP5.85
TPSA146.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.68
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is XOWCMOXFCILKHO-QBYKQQEBSA-N. The full InChI is InChI=1S/C33H35N3O4.C2HF3O2/c1-19-13-24(37)14-20(2)26(19)18-28(34)32(38)35-29-11-12-36(33(39)22-8-9-22)30-10-7-21(16-27(29)30)15-25-17-23-5-3-4-6-31(23)40-25;3-2(4,5)1(6)7/h3-7,10,13-14,16-17,22,28-29,37H,8-9,11-12,15,18,34H2,1-2H3,(H,35,38);(H,6,7)/t28-,29+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 651.68 g/mol, XLogP of 5.85, 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-(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 is sourced from PubChem (CID 155522440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).