heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate

C56H110N4O6 — CID 177257089

IUPACheptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNC(=O)NCC(C)CNC(=O)NCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C56H110N4O6/c1-6-10-14-18-24-32-40-51(41-33-25-19-15-11-7-2)65-53(61)44-36-28-22-30-38-46-57-55(63)59-48-50(5)49-60-56(64)58-47-39-31-23-29-37-45-54(62)66-52(42-34-26-20-16-12-8-3)43-35-27-21-17-13-9-4/h50-52H,6-49H2,1-5H3,(H2,57,59,63)(H2,58,60,64)
InChIKeyYIBORZARXUQSBR-UHFFFAOYSA-N
MW935.52 g/mol
LogP15.73
Rot. Bonds50

About heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate

heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate (PubChem CID 177257089) has the molecular formula C56H110N4O6 and a molecular weight of 935.52 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate
PubChem CID177257089
Molecular FormulaC56H110N4O6
Molecular Weight935.52 g/mol
Exact Mass934.84
IUPAC Nameheptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNC(=O)NCC(C)CNC(=O)NCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C56H110N4O6/c1-6-10-14-18-24-32-40-51(41-33-25-19-15-11-7-2)65-53(61)44-36-28-22-30-38-46-57-55(63)59-48-50(5)49-60-56(64)58-47-39-31-23-29-37-45-54(62)66-52(42-34-26-20-16-12-8-3)43-35-27-21-17-13-9-4/h50-52H,6-49H2,1-5H3,(H2,57,59,63)(H2,58,60,64)
InChIKeyYIBORZARXUQSBR-UHFFFAOYSA-N
XLogP15.73
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.52
LogP ≤ 515.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate
CID 177257118
heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
CID 164551917
icosan-8-yl dodecanoate
CID 175390267
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
heptadecan-9-yl hexanoate
CID 163299458
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
nonan-3-yl 7-acetamidoheptanoate
CID 154056930
icosan-9-yl 8-methylnonanoate
CID 141252273

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate (CID 177257089) is heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNC(=O)NCC(C)CNC(=O)NCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate?
The InChIKey is YIBORZARXUQSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H110N4O6/c1-6-10-14-18-24-32-40-51(41-33-25-19-15-11-7-2)65-53(61)44-36-28-22-30-38-46-57-55(63)59-48-50(5)49-60-56(64)58-47-39-31-23-29-37-45-54(62)66-52(42-34-26-20-16-12-8-3)43-35-27-21-17-13-9-4/h50-52H,6-49H2,1-5H3,(H2,57,59,63)(H2,58,60,64).
What are the key properties of heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate?
heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate has a molecular weight of 935.52 g/mol, XLogP of 15.73, 50 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate is sourced from PubChem (CID 177257089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).