[3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate

C42H81NO5S — CID 160578646

IUPAC[3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate
SMILESCCCCCCCCCCCCCC(C)C(=O)OCC(CSCC(N)C(=O)C(C)(C)C)OC(=O)C(C)CCCCCCCCCCCCC
InChIInChI=1S/C42H81NO5S/c1-8-10-12-14-16-18-20-22-24-26-28-30-35(3)40(45)47-32-37(33-49-34-38(43)39(44)42(5,6)7)48-41(46)36(4)31-29-27-25-23-21-19-17-15-13-11-9-2/h35-38H,8-34,43H2,1-7H3
InChIKeyRBMDVERACQTIQD-UHFFFAOYSA-N
MW712.18 g/mol
LogP11.79
Rot. Bonds34

About [3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate

[3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate (PubChem CID 160578646) has the molecular formula C42H81NO5S and a molecular weight of 712.18 g/mol. Its IUPAC name is [3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate.

Molecular Properties

Compound Name[3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate
PubChem CID160578646
Molecular FormulaC42H81NO5S
Molecular Weight712.18 g/mol
Exact Mass711.58
IUPAC Name[3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate
SMILESCCCCCCCCCCCCCC(C)C(=O)OCC(CSCC(N)C(=O)C(C)(C)C)OC(=O)C(C)CCCCCCCCCCCCC
InChIInChI=1S/C42H81NO5S/c1-8-10-12-14-16-18-20-22-24-26-28-30-35(3)40(45)47-32-37(33-49-34-38(43)39(44)42(5,6)7)48-41(46)36(4)31-29-27-25-23-21-19-17-15-13-11-9-2/h35-38H,8-34,43H2,1-7H3
InChIKeyRBMDVERACQTIQD-UHFFFAOYSA-N
XLogP11.79
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.18
LogP ≤ 511.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
[3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate
CID 158287321
[(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate
CID 166672548
[3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate
CID 130377628
2,3-diacetyloxypropyl 2-methyltetradecanoate
CID 71388381
[(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-[(2S)-2-methylhexadecanoyl]oxypropyl] (2S)-2-methylhexadecanoate
CID 177280251
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
CID 23526468
[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
CID 20793352
2-[4-(dimethylamino)-2-methylbutanoyl]oxydodecyl 2-heptylundecanoate
CID 169320481
2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate
CID 169320459

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate?
The IUPAC name of [3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate (CID 160578646) is [3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate.
What is the SMILES notation for [3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate?
The canonical SMILES for [3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate is CCCCCCCCCCCCCC(C)C(=O)OCC(CSCC(N)C(=O)C(C)(C)C)OC(=O)C(C)CCCCCCCCCCCCC.
What is the InChIKey of [3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate?
The InChIKey is RBMDVERACQTIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81NO5S/c1-8-10-12-14-16-18-20-22-24-26-28-30-35(3)40(45)47-32-37(33-49-34-38(43)39(44)42(5,6)7)48-41(46)36(4)31-29-27-25-23-21-19-17-15-13-11-9-2/h35-38H,8-34,43H2,1-7H3.
What are the key properties of [3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate?
[3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate has a molecular weight of 712.18 g/mol, XLogP of 11.79, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate is sourced from PubChem (CID 160578646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).