hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate

C30H42BrN3O4S — CID 44550727

IUPAChexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1
InChIInChI=1S/C30H42BrN3O4S/c1-2-3-4-8-19-38-30(37)26(33-29(36)27-20-25(31)22-39-27)11-12-28(35)32-16-13-23-14-17-34(18-15-23)21-24-9-6-5-7-10-24/h5-7,9-10,20,22-23,26H,2-4,8,11-19,21H2,1H3,(H,32,35)(H,33,36)/t26-/m0/s1
InChIKeyRRISCGLVYBLGLP-SANMLTNESA-N
MW620.65 g/mol
LogP5.93
Rot. Bonds16

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

hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate (PubChem CID 44550727) has the molecular formula C30H42BrN3O4S and a molecular weight of 620.65 g/mol. Its IUPAC name is hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namehexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
PubChem CID44550727
Molecular FormulaC30H42BrN3O4S
Molecular Weight620.65 g/mol
Exact Mass619.21
IUPAC Namehexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1
InChIInChI=1S/C30H42BrN3O4S/c1-2-3-4-8-19-38-30(37)26(33-29(36)27-20-25(31)22-39-27)11-12-28(35)32-16-13-23-14-17-34(18-15-23)21-24-9-6-5-7-10-24/h5-7,9-10,20,22-23,26H,2-4,8,11-19,21H2,1H3,(H,32,35)(H,33,36)/t26-/m0/s1
InChIKeyRRISCGLVYBLGLP-SANMLTNESA-N
XLogP5.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 55.93
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]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate with MolForge

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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 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
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4310744
methyl (4S)-1-[1-(2-phenylethyl)-4-piperidinyl]-4-[(2-thienylcarbonyl)amino]-L-prolinate
CID 29218644
5-[2-(1-Benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42636414
5-[2-(1-Benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 42636415
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

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
The IUPAC name of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate (CID 44550727) is hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate.
What is the SMILES notation for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
The canonical SMILES for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate is CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1.
What is the InChIKey of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
The InChIKey is RRISCGLVYBLGLP-SANMLTNESA-N. The full InChI is InChI=1S/C30H42BrN3O4S/c1-2-3-4-8-19-38-30(37)26(33-29(36)27-20-25(31)22-39-27)11-12-28(35)32-16-13-23-14-17-34(18-15-23)21-24-9-6-5-7-10-24/h5-7,9-10,20,22-23,26H,2-4,8,11-19,21H2,1H3,(H,32,35)(H,33,36)/t26-/m0/s1.
What are the key properties of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate has a molecular weight of 620.65 g/mol, XLogP of 5.93, 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]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate is sourced from PubChem (CID 44550727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).