hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate

C32H43N3O4S2 — CID 44550849

IUPAChexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1
InChIInChI=1S/C32H43N3O4S2/c1-2-3-4-8-20-39-31(38)27(34-30(37)28-22-26-16-21-40-32(26)41-28)11-12-29(36)33-17-13-24-14-18-35(19-15-24)23-25-9-6-5-7-10-25/h5-7,9-10,16,21-22,24,27H,2-4,8,11-15,17-20,23H2,1H3,(H,33,36)(H,34,37)/t27-/m0/s1
InChIKeyONGQTEYIIKGJGV-MHZLTWQESA-N
MW597.85 g/mol
LogP6.38
Rot. Bonds16

About hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate

hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate (PubChem CID 44550849) has the molecular formula C32H43N3O4S2 and a molecular weight of 597.85 g/mol. Its IUPAC name is hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate.

Molecular Properties

Compound Namehexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate
PubChem CID44550849
Molecular FormulaC32H43N3O4S2
Molecular Weight597.85 g/mol
Exact Mass597.27
IUPAC Namehexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1
InChIInChI=1S/C32H43N3O4S2/c1-2-3-4-8-20-39-31(38)27(34-30(37)28-22-26-16-21-40-32(26)41-28)11-12-29(36)33-17-13-24-14-18-35(19-15-24)23-25-9-6-5-7-10-25/h5-7,9-10,16,21-22,24,27H,2-4,8,11-15,17-20,23H2,1H3,(H,33,36)(H,34,37)/t27-/m0/s1
InChIKeyONGQTEYIIKGJGV-MHZLTWQESA-N
XLogP6.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.85
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(S)-hexyl 5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxo-2-(thiophene-2-carboxamido)pentanoate
CID 44550726
(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
5-[2-(1-Benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid
CID 42636413
5-[2-(1-Benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42636414
Hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate
CID 68613051
Hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate
CID 68614023
Hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
CID 68614261
Hexyl 2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate
CID 75066492
Hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate
CID 90777827
Hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
CID 90897120
5-[(1-Benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid
CID 91201914

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
The IUPAC name of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate (CID 44550849) is hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate.
What is the SMILES notation for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
The canonical SMILES for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate is CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1.
What is the InChIKey of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
The InChIKey is ONGQTEYIIKGJGV-MHZLTWQESA-N. The full InChI is InChI=1S/C32H43N3O4S2/c1-2-3-4-8-20-39-31(38)27(34-30(37)28-22-26-16-21-40-32(26)41-28)11-12-29(36)33-17-13-24-14-18-35(19-15-24)23-25-9-6-5-7-10-25/h5-7,9-10,16,21-22,24,27H,2-4,8,11-15,17-20,23H2,1H3,(H,33,36)(H,34,37)/t27-/m0/s1.
What are the key properties of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate has a molecular weight of 597.85 g/mol, XLogP of 6.38, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate is sourced from PubChem (CID 44550849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).