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

C30H43N3O4S — CID 44550726

IUPAChexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cccs1
InChIInChI=1S/C30H43N3O4S/c1-2-3-4-8-21-37-30(36)26(32-29(35)27-12-9-22-38-27)13-14-28(34)31-18-15-24-16-19-33(20-17-24)23-25-10-6-5-7-11-25/h5-7,9-12,22,24,26H,2-4,8,13-21,23H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1
InChIKeyOCZMNYKUZZMGJF-SANMLTNESA-N
MW541.76 g/mol
LogP5.17
Rot. Bonds16

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

hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate (PubChem CID 44550726) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate.

Molecular Properties

Compound Namehexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate
PubChem CID44550726
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC Namehexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cccs1
InChIInChI=1S/C30H43N3O4S/c1-2-3-4-8-21-37-30(36)26(32-29(35)27-12-9-22-38-27)13-14-28(34)31-18-15-24-16-19-33(20-17-24)23-25-10-6-5-7-11-25/h5-7,9-12,22,24,26H,2-4,8,13-21,23H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1
InChIKeyOCZMNYKUZZMGJF-SANMLTNESA-N
XLogP5.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate with MolForge

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Related Compounds

[2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7986271
(S)-hexyl 5-(2-(1-benzylpiperidin-4-yl)ethylamino)-2-(4-bromothiophene-2-carboxamido)-5-oxopentanoate
CID 44550727
(S)-hexyl 2-(benzo[b]thiophene-2-carboxamido)-5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxopentanoate
CID 44550728
(S)-hexyl 5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxo-2-(thieno[2,3-b]thiophene-2-carboxamido)pentanoate
CID 44550849
(2-morpholin-4-yl-2-oxoethyl) (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2097635
Thiophene-2-carboxylic acid {[(cyclohexylcarbamoyl-phenyl-methyl)-(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-amide
CID 3211236
N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3215806
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 4283704
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4310744
N-(1-morpholino-1-(thiophen-2-yl)propan-2-yl)benzamide
CID 9550302
2-fluoro-N-[2-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]-2-oxoethyl]benzamide
CID 18150862
3-methyl-N-[2-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]-2-oxoethyl]benzamide
CID 24983120

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate?
The IUPAC name of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate (CID 44550726) is hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate.
What is the SMILES notation for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate?
The canonical SMILES for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate is CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cccs1.
What is the InChIKey of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate?
The InChIKey is OCZMNYKUZZMGJF-SANMLTNESA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-2-3-4-8-21-37-30(36)26(32-29(35)27-12-9-22-38-27)13-14-28(34)31-18-15-24-16-19-33(20-17-24)23-25-10-6-5-7-11-25/h5-7,9-12,22,24,26H,2-4,8,13-21,23H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1.
What are the key properties of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate?
hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate has a molecular weight of 541.76 g/mol, XLogP of 5.17, 16 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-(thiophene-2-carbonylamino)pentanoate is sourced from PubChem (CID 44550726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).