3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate

C34H63N3O4S — CID 167181153

IUPAC3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
SMILESCCCCC(CCCC)CCOC(=O)CCCCCCCN(CCCCCCCC=O)CCCNSCc1ccon1
InChIInChI=1S/C34H63N3O4S/c1-3-5-19-32(20-6-4-2)22-29-40-34(39)21-14-10-9-12-16-26-37(25-15-11-7-8-13-17-28-38)27-18-24-35-42-31-33-23-30-41-36-33/h23,28,30,32,35H,3-22,24-27,29,31H2,1-2H3
InChIKeyOYZVCPCVPRTVTE-UHFFFAOYSA-N
MW609.96 g/mol
LogP8.91
Rot. Bonds32

About 3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate

3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate (PubChem CID 167181153) has the molecular formula C34H63N3O4S and a molecular weight of 609.96 g/mol. Its IUPAC name is 3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Name3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
PubChem CID167181153
Molecular FormulaC34H63N3O4S
Molecular Weight609.96 g/mol
Exact Mass609.45
IUPAC Name3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
SMILESCCCCC(CCCC)CCOC(=O)CCCCCCCN(CCCCCCCC=O)CCCNSCc1ccon1
InChIInChI=1S/C34H63N3O4S/c1-3-5-19-32(20-6-4-2)22-29-40-34(39)21-14-10-9-12-16-26-37(25-15-11-7-8-13-17-28-38)27-18-24-35-42-31-33-23-30-41-36-33/h23,28,30,32,35H,3-22,24-27,29,31H2,1-2H3
InChIKeyOYZVCPCVPRTVTE-UHFFFAOYSA-N
XLogP8.91
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.96
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 156710179
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane
CID 170754994
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181023
nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
CID 171813855
octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate
CID 169229346
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate
CID 168924757
3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate
CID 167180906
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
The IUPAC name of 3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate (CID 167181153) is 3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate.
What is the SMILES notation for 3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
The canonical SMILES for 3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate is CCCCC(CCCC)CCOC(=O)CCCCCCCN(CCCCCCCC=O)CCCNSCc1ccon1.
What is the InChIKey of 3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
The InChIKey is OYZVCPCVPRTVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63N3O4S/c1-3-5-19-32(20-6-4-2)22-29-40-34(39)21-14-10-9-12-16-26-37(25-15-11-7-8-13-17-28-38)27-18-24-35-42-31-33-23-30-41-36-33/h23,28,30,32,35H,3-22,24-27,29,31H2,1-2H3.
What are the key properties of 3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate?
3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate has a molecular weight of 609.96 g/mol, XLogP of 8.91, 32 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptyl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 167181153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).