[(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

C36H66N4O5S — CID 53475881

IUPAC[(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCn1ccnc1)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H66N4O5S/c1-3-5-7-9-11-13-15-17-19-22-34(41)44-28-32(45-35(42)23-20-18-16-14-12-10-8-6-4-2)29-46-30-33(37)36(43)39-24-21-26-40-27-25-38-31-40/h25,27,31-33H,3-24,26,28-30,37H2,1-2H3,(H,39,43)/t32-,33+/m1/s1
InChIKeyXQFYRSYYKZNLGX-SAIUNTKASA-N
MW667.01 g/mol
LogP7.75
Rot. Bonds32

About [(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

[(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (PubChem CID 53475881) has the molecular formula C36H66N4O5S and a molecular weight of 667.01 g/mol. Its IUPAC name is [(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
PubChem CID53475881
Molecular FormulaC36H66N4O5S
Molecular Weight667.01 g/mol
Exact Mass666.48
IUPAC Name[(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCn1ccnc1)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H66N4O5S/c1-3-5-7-9-11-13-15-17-19-22-34(41)44-28-32(45-35(42)23-20-18-16-14-12-10-8-6-4-2)29-46-30-33(37)36(43)39-24-21-26-40-27-25-38-31-40/h25,27,31-33H,3-24,26,28-30,37H2,1-2H3,(H,39,43)/t32-,33+/m1/s1
InChIKeyXQFYRSYYKZNLGX-SAIUNTKASA-N
XLogP7.75
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.01
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345
[(2R)-3-[(2S)-2-amino-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171358154
[(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
nonyl 8-(3-imidazol-1-ylpropylamino)octanoate
CID 177020233
[(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
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-[(2R)-3-hexadecanoyloxy-2-hexanoyloxypropyl]sulfanylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 10056377
propyl 8-imidazol-1-yloctanoate
CID 54366798
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The IUPAC name of [(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (CID 53475881) is [(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The canonical SMILES for [(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCn1ccnc1)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The InChIKey is XQFYRSYYKZNLGX-SAIUNTKASA-N. The full InChI is InChI=1S/C36H66N4O5S/c1-3-5-7-9-11-13-15-17-19-22-34(41)44-28-32(45-35(42)23-20-18-16-14-12-10-8-6-4-2)29-46-30-33(37)36(43)39-24-21-26-40-27-25-38-31-40/h25,27,31-33H,3-24,26,28-30,37H2,1-2H3,(H,39,43)/t32-,33+/m1/s1.
What are the key properties of [(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
[(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate has a molecular weight of 667.01 g/mol, XLogP of 7.75, 32 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 53475881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).