pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate

C50H96N4O6 — CID 142498838

IUPACpentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
SMILESCCCCCCCCCCN(CCCC(=O)OCCCCC)CCCC(=O)N1CCN(C(=O)CCCN(CCCCCCCCCC)CCCC(=O)OCCCCC)CC1
InChIInChI=1S/C50H96N4O6/c1-5-9-13-15-17-19-21-23-35-51(39-29-33-49(57)59-45-25-11-7-3)37-27-31-47(55)53-41-43-54(44-42-53)48(56)32-28-38-52(36-24-22-20-18-16-14-10-6-2)40-30-34-50(58)60-46-26-12-8-4/h5-46H2,1-4H3
InChIKeyCCVQDQXNNDYXFF-UHFFFAOYSA-N
MW849.34 g/mol
LogP11.13
Rot. Bonds42

About pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate

pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate (PubChem CID 142498838) has the molecular formula C50H96N4O6 and a molecular weight of 849.34 g/mol. Its IUPAC name is pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate.

Molecular Properties

Compound Namepentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
PubChem CID142498838
Molecular FormulaC50H96N4O6
Molecular Weight849.34 g/mol
Exact Mass848.73
IUPAC Namepentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
SMILESCCCCCCCCCCN(CCCC(=O)OCCCCC)CCCC(=O)N1CCN(C(=O)CCCN(CCCCCCCCCC)CCCC(=O)OCCCCC)CC1
InChIInChI=1S/C50H96N4O6/c1-5-9-13-15-17-19-21-23-35-51(39-29-33-49(57)59-45-25-11-7-3)37-27-31-47(55)53-41-43-54(44-42-53)48(56)32-28-38-52(36-24-22-20-18-16-14-10-6-2)40-30-34-50(58)60-46-26-12-8-4/h5-46H2,1-4H3
InChIKeyCCVQDQXNNDYXFF-UHFFFAOYSA-N
XLogP11.13
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.34
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate with MolForge

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Related Compounds

pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate
CID 139547436
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate
CID 168924452
3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate
CID 156535870
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate
CID 146540801
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate
CID 166798426

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate?
The IUPAC name of pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate (CID 142498838) is pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate.
What is the SMILES notation for pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate?
The canonical SMILES for pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate is CCCCCCCCCCN(CCCC(=O)OCCCCC)CCCC(=O)N1CCN(C(=O)CCCN(CCCCCCCCCC)CCCC(=O)OCCCCC)CC1.
What is the InChIKey of pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate?
The InChIKey is CCVQDQXNNDYXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96N4O6/c1-5-9-13-15-17-19-21-23-35-51(39-29-33-49(57)59-45-25-11-7-3)37-27-31-47(55)53-41-43-54(44-42-53)48(56)32-28-38-52(36-24-22-20-18-16-14-10-6-2)40-30-34-50(58)60-46-26-12-8-4/h5-46H2,1-4H3.
What are the key properties of pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate?
pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate has a molecular weight of 849.34 g/mol, XLogP of 11.13, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate is sourced from PubChem (CID 142498838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).