[(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

C37H65N3O5S — CID 171358154

IUPAC[(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccccn1)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C37H65N3O5S/c1-3-5-7-9-11-13-15-17-19-24-35(41)44-29-33(45-36(42)25-20-18-16-14-12-10-8-6-4-2)30-46-31-34(38)37(43)40-28-26-32-23-21-22-27-39-32/h21-23,27,33-34H,3-20,24-26,28-31,38H2,1-2H3,(H,40,43)/t33-,34-/m1/s1
InChIKeyRFJDMLZLWUSXMP-KKLWWLSJSA-N
MW664.01 g/mol
LogP8.10
Rot. Bonds31

About [(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

[(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (PubChem CID 171358154) has the molecular formula C37H65N3O5S and a molecular weight of 664.01 g/mol. Its IUPAC name is [(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
PubChem CID171358154
Molecular FormulaC37H65N3O5S
Molecular Weight664.01 g/mol
Exact Mass663.46
IUPAC Name[(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccccn1)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C37H65N3O5S/c1-3-5-7-9-11-13-15-17-19-24-35(41)44-29-33(45-36(42)25-20-18-16-14-12-10-8-6-4-2)30-46-31-34(38)37(43)40-28-26-32-23-21-22-27-39-32/h21-23,27,33-34H,3-20,24-26,28-31,38H2,1-2H3,(H,40,43)/t33-,34-/m1/s1
InChIKeyRFJDMLZLWUSXMP-KKLWWLSJSA-N
XLogP8.10
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.01
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
[(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 53475881
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88656246
[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)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 56849711
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10328184
[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 87724737

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The IUPAC name of [(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (CID 171358154) is [(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The canonical SMILES for [(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccccn1)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The InChIKey is RFJDMLZLWUSXMP-KKLWWLSJSA-N. The full InChI is InChI=1S/C37H65N3O5S/c1-3-5-7-9-11-13-15-17-19-24-35(41)44-29-33(45-36(42)25-20-18-16-14-12-10-8-6-4-2)30-46-31-34(38)37(43)40-28-26-32-23-21-22-27-39-32/h21-23,27,33-34H,3-20,24-26,28-31,38H2,1-2H3,(H,40,43)/t33-,34-/m1/s1.
What are the key properties of [(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
[(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate has a molecular weight of 664.01 g/mol, XLogP of 8.10, 31 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 171358154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).