heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate

C39H77N3O6 — CID 139581667

IUPACheptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H77N3O6/c1-9-11-13-15-18-22-26-34(27-23-19-16-14-12-10-2)46-35(43)28-24-20-17-21-25-29-40-30-32-42(37(45)48-39(6,7)8)33-31-41-36(44)47-38(3,4)5/h34,40H,9-33H2,1-8H3,(H,41,44)
InChIKeyYIEUDLSWCHCRQB-UHFFFAOYSA-N
MW684.06 g/mol
LogP10.09
Rot. Bonds29

About heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate

heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate (PubChem CID 139581667) has the molecular formula C39H77N3O6 and a molecular weight of 684.06 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate
PubChem CID139581667
Molecular FormulaC39H77N3O6
Molecular Weight684.06 g/mol
Exact Mass683.58
IUPAC Nameheptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H77N3O6/c1-9-11-13-15-18-22-26-34(27-23-19-16-14-12-10-2)46-35(43)28-24-20-17-21-25-29-40-30-32-42(37(45)48-39(6,7)8)33-31-41-36(44)47-38(3,4)5/h34,40H,9-33H2,1-8H3,(H,41,44)
InChIKeyYIEUDLSWCHCRQB-UHFFFAOYSA-N
XLogP10.09
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.06
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
CID 164551917
nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 160818400
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate
CID 171795837
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 160704343
heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate
CID 166149192
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128
8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid
CID 175420723

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate (CID 139581667) is heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate?
The InChIKey is YIEUDLSWCHCRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77N3O6/c1-9-11-13-15-18-22-26-34(27-23-19-16-14-12-10-2)46-35(43)28-24-20-17-21-25-29-40-30-32-42(37(45)48-39(6,7)8)33-31-41-36(44)47-38(3,4)5/h34,40H,9-33H2,1-8H3,(H,41,44).
What are the key properties of heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate?
heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate has a molecular weight of 684.06 g/mol, XLogP of 10.09, 29 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate is sourced from PubChem (CID 139581667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).