propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate

C34H65N3O6 — CID 23387270

IUPACpropan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate
SMILESCCCCCCCCCC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C34H65N3O6/c1-7-8-9-10-12-15-18-24-30(38)35-26-22-20-23-29(37-33(41)43-34(4,5)6)32(40)36-27-21-17-14-11-13-16-19-25-31(39)42-28(2)3/h28-29H,7-27H2,1-6H3,(H,35,38)(H,36,40)(H,37,41)
InChIKeyGBLLDHMFFOXECT-UHFFFAOYSA-N
MW611.91 g/mol
LogP7.50
Rot. Bonds26

About propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate

propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate (PubChem CID 23387270) has the molecular formula C34H65N3O6 and a molecular weight of 611.91 g/mol. Its IUPAC name is propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate.

Molecular Properties

Compound Namepropan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate
PubChem CID23387270
Molecular FormulaC34H65N3O6
Molecular Weight611.91 g/mol
Exact Mass611.49
IUPAC Namepropan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate
SMILESCCCCCCCCCC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C34H65N3O6/c1-7-8-9-10-12-15-18-24-30(38)35-26-22-20-23-29(37-33(41)43-34(4,5)6)32(40)36-27-21-17-14-11-13-16-19-25-31(39)42-28(2)3/h28-29H,7-27H2,1-6H3,(H,35,38)(H,36,40)(H,37,41)
InChIKeyGBLLDHMFFOXECT-UHFFFAOYSA-N
XLogP7.50
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.91
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate?
The IUPAC name of propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate (CID 23387270) is propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate.
What is the SMILES notation for propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate?
The canonical SMILES for propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate is CCCCCCCCCC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate?
The InChIKey is GBLLDHMFFOXECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65N3O6/c1-7-8-9-10-12-15-18-24-30(38)35-26-22-20-23-29(37-33(41)43-34(4,5)6)32(40)36-27-21-17-14-11-13-16-19-25-31(39)42-28(2)3/h28-29H,7-27H2,1-6H3,(H,35,38)(H,36,40)(H,37,41).
What are the key properties of propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate?
propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate has a molecular weight of 611.91 g/mol, XLogP of 7.50, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate is sourced from PubChem (CID 23387270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).