(2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

C28H34F3N3O5 — CID 166206668

IUPAC(2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(CN1CCC2(CCCN(Cc3ccccc3)C2)C1)N[C@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O3.C2HF3O2/c30-24(27-23(25(31)32)16-21-8-3-1-4-9-21)18-29-15-13-26(20-29)12-7-14-28(19-26)17-22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,23H,7,12-20H2,(H,27,30)(H,31,32);(H,6,7)/t23-,26?;/m1./s1
InChIKeyGFZHFULELGCOHC-BGOLOXMSSA-N
MW549.59 g/mol
LogP3.42
Rot. Bonds8

About (2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166206668) has the molecular formula C28H34F3N3O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is (2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166206668
Molecular FormulaC28H34F3N3O5
Molecular Weight549.59 g/mol
Exact Mass549.25
IUPAC Name(2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(CN1CCC2(CCCN(Cc3ccccc3)C2)C1)N[C@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O3.C2HF3O2/c30-24(27-23(25(31)32)16-21-8-3-1-4-9-21)18-29-15-13-26(20-29)12-7-14-28(19-26)17-22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,23H,7,12-20H2,(H,27,30)(H,31,32);(H,6,7)/t23-,26?;/m1./s1
InChIKeyGFZHFULELGCOHC-BGOLOXMSSA-N
XLogP3.42
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 166206668) is (2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is O=C(CN1CCC2(CCCN(Cc3ccccc3)C2)C1)N[C@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GFZHFULELGCOHC-BGOLOXMSSA-N. The full InChI is InChI=1S/C26H33N3O3.C2HF3O2/c30-24(27-23(25(31)32)16-21-8-3-1-4-9-21)18-29-15-13-26(20-29)12-7-14-28(19-26)17-22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,23H,7,12-20H2,(H,27,30)(H,31,32);(H,6,7)/t23-,26?;/m1./s1.
What are the key properties of (2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
(2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 549.59 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166206668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).