(2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

C31H30F8N4O7 — CID 159842418

IUPAC(2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(C[C@H](NCc1ccc2c(n1)NCCC2)c1cccc(F)c1)NC[C@@H](C(=O)O)c1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28F2N4O3.2C2HF3O2/c28-20-7-1-4-18(12-20)23(27(35)36)16-32-25(34)14-24(19-5-2-8-21(29)13-19)31-15-22-10-9-17-6-3-11-30-26(17)33-22;2*3-2(4,5)1(6)7/h1-2,4-5,7-10,12-13,23-24,31H,3,6,11,14-16H2,(H,30,33)(H,32,34)(H,35,36);2*(H,6,7)/t23-,24+;;/m1../s1
InChIKeyNOVRQJGWQGGSLJ-WCJQCITJSA-N
MW722.59 g/mol
LogP5.19
Rot. Bonds10

About (2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

(2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159842418) has the molecular formula C31H30F8N4O7 and a molecular weight of 722.59 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID159842418
Molecular FormulaC31H30F8N4O7
Molecular Weight722.59 g/mol
Exact Mass722.20
IUPAC Name(2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(C[C@H](NCc1ccc2c(n1)NCCC2)c1cccc(F)c1)NC[C@@H](C(=O)O)c1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28F2N4O3.2C2HF3O2/c28-20-7-1-4-18(12-20)23(27(35)36)16-32-25(34)14-24(19-5-2-8-21(29)13-19)31-15-22-10-9-17-6-3-11-30-26(17)33-22;2*3-2(4,5)1(6)7/h1-2,4-5,7-10,12-13,23-24,31H,3,6,11,14-16H2,(H,30,33)(H,32,34)(H,35,36);2*(H,6,7)/t23-,24+;;/m1../s1
InChIKeyNOVRQJGWQGGSLJ-WCJQCITJSA-N
XLogP5.19
TPSA177.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.59
LogP ≤ 55.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid
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3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid
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3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414374
2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)-1-pyridinyl]-N-[1-(3-fluorophenyl)propyl]acetamide
CID 20641807
(2R)-2-(4-fluoro-3-phenylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121391
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
2-[(3-fluorophenyl)methoxycarbonylamino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660672
3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87989833
2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetic acid
CID 22570252
4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 10279629
(2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121854
methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 175693924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 159842418) is (2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is O=C(C[C@H](NCc1ccc2c(n1)NCCC2)c1cccc(F)c1)NC[C@@H](C(=O)O)c1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NOVRQJGWQGGSLJ-WCJQCITJSA-N. The full InChI is InChI=1S/C27H28F2N4O3.2C2HF3O2/c28-20-7-1-4-18(12-20)23(27(35)36)16-32-25(34)14-24(19-5-2-8-21(29)13-19)31-15-22-10-9-17-6-3-11-30-26(17)33-22;2*3-2(4,5)1(6)7/h1-2,4-5,7-10,12-13,23-24,31H,3,6,11,14-16H2,(H,30,33)(H,32,34)(H,35,36);2*(H,6,7)/t23-,24+;;/m1../s1.
What are the key properties of (2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
(2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 722.59 g/mol, XLogP of 5.19, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159842418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).