heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate

C34H68N2O4 — CID 164551917

IUPACheptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCC(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C34H68N2O4/c1-7-9-11-13-16-20-24-31(25-21-17-14-12-10-8-2)39-32(37)26-22-18-15-19-23-27-35-28-30(3)29-36-33(38)40-34(4,5)6/h30-31,35H,7-29H2,1-6H3,(H,36,38)
InChIKeyBGIYVSCQDKMDFI-UHFFFAOYSA-N
MW568.93 g/mol
LogP9.49
Rot. Bonds27

About heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate

heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate (PubChem CID 164551917) has the molecular formula C34H68N2O4 and a molecular weight of 568.93 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
PubChem CID164551917
Molecular FormulaC34H68N2O4
Molecular Weight568.93 g/mol
Exact Mass568.52
IUPAC Nameheptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCC(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C34H68N2O4/c1-7-9-11-13-16-20-24-31(25-21-17-14-12-10-8-2)39-32(37)26-22-18-15-19-23-27-35-28-30(3)29-36-33(38)40-34(4,5)6/h30-31,35H,7-29H2,1-6H3,(H,36,38)
InChIKeyBGIYVSCQDKMDFI-UHFFFAOYSA-N
XLogP9.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.93
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate with MolForge

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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
heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate
CID 177257089
heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate
CID 139581667
nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 160818400
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 160704343
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate (CID 164551917) is heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCC(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate?
The InChIKey is BGIYVSCQDKMDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N2O4/c1-7-9-11-13-16-20-24-31(25-21-17-14-12-10-8-2)39-32(37)26-22-18-15-19-23-27-35-28-30(3)29-36-33(38)40-34(4,5)6/h30-31,35H,7-29H2,1-6H3,(H,36,38).
What are the key properties of heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate?
heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate has a molecular weight of 568.93 g/mol, XLogP of 9.49, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate is sourced from PubChem (CID 164551917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).