[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

C36H71N3O5S — CID 171353345

IUPAC[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCCCCN)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H71N3O5S/c1-3-5-7-9-11-13-15-17-21-25-34(40)43-29-32(44-35(41)26-22-18-16-14-12-10-8-6-4-2)30-45-31-33(38)36(42)39-28-24-20-19-23-27-37/h32-33H,3-31,37-38H2,1-2H3,(H,39,42)/t32-,33-/m1/s1
InChIKeyOOFUSBGBPFWRCB-CZNDPXEESA-N
MW658.05 g/mol
LogP7.98
Rot. Bonds34

About [(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (PubChem CID 171353345) has the molecular formula C36H71N3O5S and a molecular weight of 658.05 g/mol. Its IUPAC name is [(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
PubChem CID171353345
Molecular FormulaC36H71N3O5S
Molecular Weight658.05 g/mol
Exact Mass657.51
IUPAC Name[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCCCCN)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H71N3O5S/c1-3-5-7-9-11-13-15-17-21-25-34(40)43-29-32(44-35(41)26-22-18-16-14-12-10-8-6-4-2)30-45-31-33(38)36(42)39-28-24-20-19-23-27-37/h32-33H,3-31,37-38H2,1-2H3,(H,39,42)/t32-,33-/m1/s1
InChIKeyOOFUSBGBPFWRCB-CZNDPXEESA-N
XLogP7.98
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.05
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175995693
[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 46206793
[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88656246
[(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 53475881
[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 149305108
[(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171354217
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89435143
[3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 161207710
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
[(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171358154

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The IUPAC name of [(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (CID 171353345) is [(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The canonical SMILES for [(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCCCCN)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The InChIKey is OOFUSBGBPFWRCB-CZNDPXEESA-N. The full InChI is InChI=1S/C36H71N3O5S/c1-3-5-7-9-11-13-15-17-21-25-34(40)43-29-32(44-35(41)26-22-18-16-14-12-10-8-6-4-2)30-45-31-33(38)36(42)39-28-24-20-19-23-27-37/h32-33H,3-31,37-38H2,1-2H3,(H,39,42)/t32-,33-/m1/s1.
What are the key properties of [(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate has a molecular weight of 658.05 g/mol, XLogP of 7.98, 34 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 171353345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).