hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

C33H47N3O5 — CID 44550607

IUPAChexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H47N3O5/c1-2-3-4-11-24-40-32(38)30(35-33(39)41-26-29-14-9-6-10-15-29)16-17-31(37)34-21-18-27-19-22-36(23-20-27)25-28-12-7-5-8-13-28/h5-10,12-15,27,30H,2-4,11,16-26H2,1H3,(H,34,37)(H,35,39)/t30-/m0/s1
InChIKeyMHODVJVESFLWQL-PMERELPUSA-N
MW565.76 g/mol
LogP5.60
Rot. Bonds17

About hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 44550607) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namehexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID44550607
Molecular FormulaC33H47N3O5
Molecular Weight565.76 g/mol
Exact Mass565.35
IUPAC Namehexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H47N3O5/c1-2-3-4-11-24-40-32(38)30(35-33(39)41-26-29-14-9-6-10-15-29)16-17-31(37)34-21-18-27-19-22-36(23-20-27)25-28-12-7-5-8-13-28/h5-10,12-15,27,30H,2-4,11,16-26H2,1H3,(H,34,37)(H,35,39)/t30-/m0/s1
InChIKeyMHODVJVESFLWQL-PMERELPUSA-N
XLogP5.60
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 55.60
H-Bond Donors ≤ 52
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)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (CID 44550607) is hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OCc1ccccc1.
What is the InChIKey of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is MHODVJVESFLWQL-PMERELPUSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-2-3-4-11-24-40-32(38)30(35-33(39)41-26-29-14-9-6-10-15-29)16-17-31(37)34-21-18-27-19-22-36(23-20-27)25-28-12-7-5-8-13-28/h5-10,12-15,27,30H,2-4,11,16-26H2,1H3,(H,34,37)(H,35,39)/t30-/m0/s1.
What are the key properties of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 565.76 g/mol, XLogP of 5.60, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 44550607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).