16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate

C32H61N3O5 — CID 170630483

IUPAC16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCCCCCNC(=O)NCCC1(C(=O)NCCCCCCO)CCC1
InChIInChI=1S/C32H61N3O5/c1-29(37)40-28-19-15-11-9-7-5-3-2-4-6-8-10-12-17-25-34-31(39)35-26-23-32(21-20-22-32)30(38)33-24-16-13-14-18-27-36/h36H,2-28H2,1H3,(H,33,38)(H2,34,35,39)
InChIKeyUWPJDERPXNJNCL-UHFFFAOYSA-N
MW567.86 g/mol
LogP6.54
Rot. Bonds27

About 16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate

16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate (PubChem CID 170630483) has the molecular formula C32H61N3O5 and a molecular weight of 567.86 g/mol. Its IUPAC name is 16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate.

Molecular Properties

Compound Name16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate
PubChem CID170630483
Molecular FormulaC32H61N3O5
Molecular Weight567.86 g/mol
Exact Mass567.46
IUPAC Name16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCCCCCNC(=O)NCCC1(C(=O)NCCCCCCO)CCC1
InChIInChI=1S/C32H61N3O5/c1-29(37)40-28-19-15-11-9-7-5-3-2-4-6-8-10-12-17-25-34-31(39)35-26-23-32(21-20-22-32)30(38)33-24-16-13-14-18-27-36/h36H,2-28H2,1H3,(H,33,38)(H2,34,35,39)
InChIKeyUWPJDERPXNJNCL-UHFFFAOYSA-N
XLogP6.54
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.86
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-N-(4-hydroxybutyl)cyclobutane-1-carboxamide
CID 106842065
1-ethyl-N-(5-hydroxypentyl)cyclopentane-1-carboxamide
CID 107318578
1-(aminomethyl)-N-(5-hydroxypentyl)cyclohexane-1-carboxamide
CID 107317645
copper;4-hydroxybutyl acetate
CID 174883849
5-acetyloxypentylcarbamic acid
CID 151401165
dodecan-1-ol;pentyl acetate
CID 174729333
N-(2-aminoethyl)-1-(2-methoxyethyl)cyclobutane-1-carboxamide;hydrochloride
CID 119384705
11-acetyloxyundecyl acetate
CID 87784419
1-amino-N-(3-hydroxypropyl)cyclobutane-1-carboxamide
CID 81179934
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
butan-1-ol;4-hydroxybutyl acetate
CID 141004053
4-hydroxybutyl N-[4-(4-hydroxybutoxycarbonylamino)butyl]carbamate
CID 175946939

Frequently Asked Questions

What is the IUPAC name of 16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate?
The IUPAC name of 16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate (CID 170630483) is 16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate.
What is the SMILES notation for 16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate?
The canonical SMILES for 16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate is CC(=O)OCCCCCCCCCCCCCCCCNC(=O)NCCC1(C(=O)NCCCCCCO)CCC1.
What is the InChIKey of 16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate?
The InChIKey is UWPJDERPXNJNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N3O5/c1-29(37)40-28-19-15-11-9-7-5-3-2-4-6-8-10-12-17-25-34-31(39)35-26-23-32(21-20-22-32)30(38)33-24-16-13-14-18-27-36/h36H,2-28H2,1H3,(H,33,38)(H2,34,35,39).
What are the key properties of 16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate?
16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate has a molecular weight of 567.86 g/mol, XLogP of 6.54, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-[1-(6-hydroxyhexylcarbamoyl)cyclobutyl]ethylcarbamoylamino]hexadecyl acetate is sourced from PubChem (CID 170630483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).