hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate

C32H45N3O4 — CID 44550725

IUPAChexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIInChI=1S/C32H45N3O4/c1-2-3-4-11-24-39-32(38)29(34-31(37)28-14-9-6-10-15-28)16-17-30(36)33-21-18-26-19-22-35(23-20-26)25-27-12-7-5-8-13-27/h5-10,12-15,26,29H,2-4,11,16-25H2,1H3,(H,33,36)(H,34,37)/t29-/m0/s1
InChIKeyXFEJPTLRXOZZDA-LJAQVGFWSA-N
MW535.73 g/mol
LogP5.11
Rot. Bonds16

About hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate

hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate (PubChem CID 44550725) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Namehexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate
PubChem CID44550725
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Namehexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIInChI=1S/C32H45N3O4/c1-2-3-4-11-24-39-32(38)29(34-31(37)28-14-9-6-10-15-28)16-17-30(36)33-21-18-26-19-22-35(23-20-26)25-27-12-7-5-8-13-27/h5-10,12-15,26,29H,2-4,11,16-25H2,1H3,(H,33,36)(H,34,37)/t29-/m0/s1
InChIKeyXFEJPTLRXOZZDA-LJAQVGFWSA-N
XLogP5.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate?
The IUPAC name of hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate (CID 44550725) is hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate.
What is the SMILES notation for hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate?
The canonical SMILES for hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate is CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1.
What is the InChIKey of hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate?
The InChIKey is XFEJPTLRXOZZDA-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-2-3-4-11-24-39-32(38)29(34-31(37)28-14-9-6-10-15-28)16-17-30(36)33-21-18-26-19-22-35(23-20-26)25-27-12-7-5-8-13-27/h5-10,12-15,26,29H,2-4,11,16-25H2,1H3,(H,33,36)(H,34,37)/t29-/m0/s1.
What are the key properties of hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate?
hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate has a molecular weight of 535.73 g/mol, XLogP of 5.11, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate is sourced from PubChem (CID 44550725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).