heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate

C32H64N2O4 — CID 177094272

IUPACheptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCNCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H64N2O4/c1-6-8-10-12-14-17-23-29(24-18-15-13-11-9-7-2)37-30(35)25-19-16-20-26-33-27-21-22-28-34-31(36)38-32(3,4)5/h29,33H,6-28H2,1-5H3,(H,34,36)
InChIKeyCWIPWGIWMUNFBQ-UHFFFAOYSA-N
MW540.87 g/mol
LogP8.85
Rot. Bonds26

About heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate

heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate (PubChem CID 177094272) has the molecular formula C32H64N2O4 and a molecular weight of 540.87 g/mol. Its IUPAC name is heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
PubChem CID177094272
Molecular FormulaC32H64N2O4
Molecular Weight540.87 g/mol
Exact Mass540.49
IUPAC Nameheptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCNCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H64N2O4/c1-6-8-10-12-14-17-23-29(24-18-15-13-11-9-7-2)37-30(35)25-19-16-20-26-33-27-21-22-28-34-31(36)38-32(3,4)5/h29,33H,6-28H2,1-5H3,(H,34,36)
InChIKeyCWIPWGIWMUNFBQ-UHFFFAOYSA-N
XLogP8.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 58.85
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 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate with MolForge

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Related Compounds

hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate
CID 139581667
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
4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 160704343
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate
CID 171795837

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate?
The IUPAC name of heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate (CID 177094272) is heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate.
What is the SMILES notation for heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate?
The canonical SMILES for heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCNCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate?
The InChIKey is CWIPWGIWMUNFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N2O4/c1-6-8-10-12-14-17-23-29(24-18-15-13-11-9-7-2)37-30(35)25-19-16-20-26-33-27-21-22-28-34-31(36)38-32(3,4)5/h29,33H,6-28H2,1-5H3,(H,34,36).
What are the key properties of heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate?
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate has a molecular weight of 540.87 g/mol, XLogP of 8.85, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate is sourced from PubChem (CID 177094272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).