2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid

C50H86N2O8S2 — CID 22418575

IUPAC2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCCC(=O)Nc1ccc(C(=O)NC(CCSC)C(=O)O)cc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H86N2O8S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-47(54)59-40-44(60-48(55)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)41-62-39-37-46(53)51-43-34-32-42(33-35-43)49(56)52-45(50(57)58)36-38-61-3/h32-35,44-45H,4-31,36-41H2,1-3H3,(H,51,53)(H,52,56)(H,57,58)
InChIKeyFTBFOQBGAURFPX-UHFFFAOYSA-N
MW907.38 g/mol
LogP13.10
Rot. Bonds43

About 2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22418575) has the molecular formula C50H86N2O8S2 and a molecular weight of 907.38 g/mol. Its IUPAC name is 2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22418575
Molecular FormulaC50H86N2O8S2
Molecular Weight907.38 g/mol
Exact Mass906.58
IUPAC Name2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCCC(=O)Nc1ccc(C(=O)NC(CCSC)C(=O)O)cc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H86N2O8S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-47(54)59-40-44(60-48(55)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)41-62-39-37-46(53)51-43-34-32-42(33-35-43)49(56)52-45(50(57)58)36-38-61-3/h32-35,44-45H,4-31,36-41H2,1-3H3,(H,51,53)(H,52,56)(H,57,58)
InChIKeyFTBFOQBGAURFPX-UHFFFAOYSA-N
XLogP13.10
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.38
LogP ≤ 513.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid 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

(2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid
CID 10819615
(2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid
CID 139811762
(2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid
CID 54266952
ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate
CID 10677660
ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate
CID 10748565
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid
CID 54021666
(2S)-2-[[(2R)-2-[(4-aminobenzoyl)amino]-3-[(7-anilino-7-oxoheptyl)disulfanyl]propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 102390251
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554
[(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate
CID 56851450
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22418575) is 2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(CSCCC(=O)Nc1ccc(C(=O)NC(CCSC)C(=O)O)cc1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is FTBFOQBGAURFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86N2O8S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-47(54)59-40-44(60-48(55)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)41-62-39-37-46(53)51-43-34-32-42(33-35-43)49(56)52-45(50(57)58)36-38-61-3/h32-35,44-45H,4-31,36-41H2,1-3H3,(H,51,53)(H,52,56)(H,57,58).
What are the key properties of 2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 907.38 g/mol, XLogP of 13.10, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22418575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).