3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate

C46H82N2O4S — CID 170937716

IUPAC3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)CCCCc1nccs1
InChIInChI=1S/C46H82N2O4S/c1-6-8-16-24-39(25-17-9-7-2)30-36-51-43(49)27-18-12-10-14-21-33-48(35-23-20-26-42-47-32-37-53-42)34-22-15-11-13-19-28-44(50)52-41-38-40-29-31-46(41,5)45(40,3)4/h32,37,39-41H,6-31,33-36,38H2,1-5H3/t40-,41+,46+/m0/s1
InChIKeyMQHIFOOYXSXQOO-JSZQUTJJSA-N
MW759.24 g/mol
LogP12.92
Rot. Bonds33

About 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate

3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate (PubChem CID 170937716) has the molecular formula C46H82N2O4S and a molecular weight of 759.24 g/mol. Its IUPAC name is 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate
PubChem CID170937716
Molecular FormulaC46H82N2O4S
Molecular Weight759.24 g/mol
Exact Mass758.60
IUPAC Name3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)CCCCc1nccs1
InChIInChI=1S/C46H82N2O4S/c1-6-8-16-24-39(25-17-9-7-2)30-36-51-43(49)27-18-12-10-14-21-33-48(35-23-20-26-42-47-32-37-53-42)34-22-15-11-13-19-28-44(50)52-41-38-40-29-31-46(41,5)45(40,3)4/h32,37,39-41H,6-31,33-36,38H2,1-5H3/t40-,41+,46+/m0/s1
InChIKeyMQHIFOOYXSXQOO-JSZQUTJJSA-N
XLogP12.92
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.24
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 170937807
3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
CID 168962303
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate
CID 168962290
3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate
CID 178085117
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate
CID 178033109
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 177221731
ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181016
3-pentyloctyl octadecanoate
CID 176884035

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate?
The IUPAC name of 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate (CID 170937716) is 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate.
What is the SMILES notation for 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate?
The canonical SMILES for 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)CCCCc1nccs1.
What is the InChIKey of 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate?
The InChIKey is MQHIFOOYXSXQOO-JSZQUTJJSA-N. The full InChI is InChI=1S/C46H82N2O4S/c1-6-8-16-24-39(25-17-9-7-2)30-36-51-43(49)27-18-12-10-14-21-33-48(35-23-20-26-42-47-32-37-53-42)34-22-15-11-13-19-28-44(50)52-41-38-40-29-31-46(41,5)45(40,3)4/h32,37,39-41H,6-31,33-36,38H2,1-5H3/t40-,41+,46+/m0/s1.
What are the key properties of 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate?
3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate has a molecular weight of 759.24 g/mol, XLogP of 12.92, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate is sourced from PubChem (CID 170937716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).