hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid

C27H42F3N3O5 — CID 44550488

IUPAChexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCCOC(=O)[C@@H](N)CCC(=O)NCCC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H41N3O3.C2HF3O2/c1-2-3-4-8-19-31-25(30)23(26)11-12-24(29)27-16-13-21-14-17-28(18-15-21)20-22-9-6-5-7-10-22;3-2(4,5)1(6)7/h5-7,9-10,21,23H,2-4,8,11-20,26H2,1H3,(H,27,29);(H,6,7)/t23-;/m0./s1
InChIKeyWXIPNDBZBKOEFK-BQAIUKQQSA-N
MW545.64 g/mol
LogP4.27
Rot. Bonds14

About hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid

hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid (PubChem CID 44550488) has the molecular formula C27H42F3N3O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namehexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
PubChem CID44550488
Molecular FormulaC27H42F3N3O5
Molecular Weight545.64 g/mol
Exact Mass545.31
IUPAC Namehexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCCOC(=O)[C@@H](N)CCC(=O)NCCC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H41N3O3.C2HF3O2/c1-2-3-4-8-19-31-25(30)23(26)11-12-24(29)27-16-13-21-14-17-28(18-15-21)20-22-9-6-5-7-10-22;3-2(4,5)1(6)7/h5-7,9-10,21,23H,2-4,8,11-20,26H2,1H3,(H,27,29);(H,6,7)/t23-;/m0./s1
InChIKeyWXIPNDBZBKOEFK-BQAIUKQQSA-N
XLogP4.27
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid (CID 44550488) is hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid is CCCCCCOC(=O)[C@@H](N)CCC(=O)NCCC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is WXIPNDBZBKOEFK-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H41N3O3.C2HF3O2/c1-2-3-4-8-19-31-25(30)23(26)11-12-24(29)27-16-13-21-14-17-28(18-15-21)20-22-9-6-5-7-10-22;3-2(4,5)1(6)7/h5-7,9-10,21,23H,2-4,8,11-20,26H2,1H3,(H,27,29);(H,6,7)/t23-;/m0./s1.
What are the key properties of hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 545.64 g/mol, XLogP of 4.27, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-amino-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44550488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).