(2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid

C49H85NO10 — CID 121282390

IUPAC(2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
SMILESCCCCCCCC(=O)OC[C@@H](CCOc1cc(CN(C)C)cc(OCCC(CC(CCCCCC)C(=O)O)[C@@H](CCCCCC)C(=O)O)c1)OC(=O)CCCCCCC
InChIInChI=1S/C49H85NO10/c1-7-11-15-19-23-27-46(51)59-38-42(60-47(52)28-24-20-16-12-8-2)30-32-58-44-34-39(37-50(5)6)33-43(36-44)57-31-29-40(45(49(55)56)26-22-18-14-10-4)35-41(48(53)54)25-21-17-13-9-3/h33-34,36,40-42,45H,7-32,35,37-38H2,1-6H3,(H,53,54)(H,55,56)/t40?,41?,42-,45-/m1/s1
InChIKeyBPNWTWPCPXNOKL-GQTVFOFXSA-N
MW848.22 g/mol
LogP11.81
Rot. Bonds40

About (2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid

(2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid (PubChem CID 121282390) has the molecular formula C49H85NO10 and a molecular weight of 848.22 g/mol. Its IUPAC name is (2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid.

Molecular Properties

Compound Name(2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
PubChem CID121282390
Molecular FormulaC49H85NO10
Molecular Weight848.22 g/mol
Exact Mass847.62
IUPAC Name(2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
SMILESCCCCCCCC(=O)OC[C@@H](CCOc1cc(CN(C)C)cc(OCCC(CC(CCCCCC)C(=O)O)[C@@H](CCCCCC)C(=O)O)c1)OC(=O)CCCCCCC
InChIInChI=1S/C49H85NO10/c1-7-11-15-19-23-27-46(51)59-38-42(60-47(52)28-24-20-16-12-8-2)30-32-58-44-34-39(37-50(5)6)33-43(36-44)57-31-29-40(45(49(55)56)26-22-18-14-10-4)35-41(48(53)54)25-21-17-13-9-3/h33-34,36,40-42,45H,7-32,35,37-38H2,1-6H3,(H,53,54)(H,55,56)/t40?,41?,42-,45-/m1/s1
InChIKeyBPNWTWPCPXNOKL-GQTVFOFXSA-N
XLogP11.81
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.22
LogP ≤ 511.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
CID 175586145
(2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3S)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
CID 121282331
[4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate
CID 155027371
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid
CID 174174094
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid?
The IUPAC name of (2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid (CID 121282390) is (2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid.
What is the SMILES notation for (2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid?
The canonical SMILES for (2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid is CCCCCCCC(=O)OC[C@@H](CCOc1cc(CN(C)C)cc(OCCC(CC(CCCCCC)C(=O)O)[C@@H](CCCCCC)C(=O)O)c1)OC(=O)CCCCCCC.
What is the InChIKey of (2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid?
The InChIKey is BPNWTWPCPXNOKL-GQTVFOFXSA-N. The full InChI is InChI=1S/C49H85NO10/c1-7-11-15-19-23-27-46(51)59-38-42(60-47(52)28-24-20-16-12-8-2)30-32-58-44-34-39(37-50(5)6)33-43(36-44)57-31-29-40(45(49(55)56)26-22-18-14-10-4)35-41(48(53)54)25-21-17-13-9-3/h33-34,36,40-42,45H,7-32,35,37-38H2,1-6H3,(H,53,54)(H,55,56)/t40?,41?,42-,45-/m1/s1.
What are the key properties of (2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid?
(2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid has a molecular weight of 848.22 g/mol, XLogP of 11.81, 40 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid is sourced from PubChem (CID 121282390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).