5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate

C51H92N2O11S2 — CID 171758219

IUPAC5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCNC(=O)[C@H](OC(=O)CCCC(=O)OCC(CCCCCC)OC(=O)CCCCC1CCSS1)C(C)(C)COC(=O)CCN(C)C
InChIInChI=1S/C51H92N2O11S2/c1-8-11-14-17-18-20-26-41(25-19-15-12-9-2)38-60-45(55)32-35-52-50(59)49(51(4,5)40-62-46(56)33-36-53(6)7)64-48(58)31-24-30-44(54)61-39-42(27-21-16-13-10-3)63-47(57)29-23-22-28-43-34-37-65-66-43/h41-43,49H,8-40H2,1-7H3,(H,52,59)/t41?,42?,43?,49-/m0/s1
InChIKeyXNLXMMFPDSJXNF-AVDIKDHBSA-N
MW973.43 g/mol
LogP11.12
Rot. Bonds42

About 5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate

5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate (PubChem CID 171758219) has the molecular formula C51H92N2O11S2 and a molecular weight of 973.43 g/mol. Its IUPAC name is 5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate.

Molecular Properties

Compound Name5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate
PubChem CID171758219
Molecular FormulaC51H92N2O11S2
Molecular Weight973.43 g/mol
Exact Mass972.61
IUPAC Name5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCNC(=O)[C@H](OC(=O)CCCC(=O)OCC(CCCCCC)OC(=O)CCCCC1CCSS1)C(C)(C)COC(=O)CCN(C)C
InChIInChI=1S/C51H92N2O11S2/c1-8-11-14-17-18-20-26-41(25-19-15-12-9-2)38-60-45(55)32-35-52-50(59)49(51(4,5)40-62-46(56)33-36-53(6)7)64-48(58)31-24-30-44(54)61-39-42(27-21-16-13-10-3)63-47(57)29-23-22-28-43-34-37-65-66-43/h41-43,49H,8-40H2,1-7H3,(H,52,59)/t41?,42?,43?,49-/m0/s1
InChIKeyXNLXMMFPDSJXNF-AVDIKDHBSA-N
XLogP11.12
TPSA163.84 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.43
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate with MolForge

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Related Compounds

3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 171758209
3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 175610319
1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
CID 102136371
1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758255
2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate
CID 176756084
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
2-[5-(dimethylamino)pentanoyloxy]tridecyl 3-pentyldodecanoate
CID 169320649
2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate
CID 169320446
2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate
CID 169320595
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate?
The IUPAC name of 5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate (CID 171758219) is 5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate.
What is the SMILES notation for 5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate?
The canonical SMILES for 5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCNC(=O)[C@H](OC(=O)CCCC(=O)OCC(CCCCCC)OC(=O)CCCCC1CCSS1)C(C)(C)COC(=O)CCN(C)C.
What is the InChIKey of 5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate?
The InChIKey is XNLXMMFPDSJXNF-AVDIKDHBSA-N. The full InChI is InChI=1S/C51H92N2O11S2/c1-8-11-14-17-18-20-26-41(25-19-15-12-9-2)38-60-45(55)32-35-52-50(59)49(51(4,5)40-62-46(56)33-36-53(6)7)64-48(58)31-24-30-44(54)61-39-42(27-21-16-13-10-3)63-47(57)29-23-22-28-43-34-37-65-66-43/h41-43,49H,8-40H2,1-7H3,(H,52,59)/t41?,42?,43?,49-/m0/s1.
What are the key properties of 5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate?
5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate has a molecular weight of 973.43 g/mol, XLogP of 11.12, 42 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate is sourced from PubChem (CID 171758219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).