[2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium

C28H36N4O10S2+2 — CID 58429817

IUPAC[2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium
SMILESCC(=O)NC(CSSCC(NC(C)=O)C(=O)Oc1ccc(CC([NH3+])C(=O)O)cc1)C(=O)Oc1ccc(CC([NH3+])C(=O)O)cc1
InChIInChI=1S/C28H34N4O10S2/c1-15(33)31-23(27(39)41-19-7-3-17(4-8-19)11-21(29)25(35)36)13-43-44-14-24(32-16(2)34)28(40)42-20-9-5-18(6-10-20)12-22(30)26(37)38/h3-10,21-24H,11-14,29-30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p+2
InChIKeyJHFTVAUGHIRULB-UHFFFAOYSA-P
MW652.75 g/mol
LogP-0.94
Rot. Bonds17

About [2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium

[2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium (PubChem CID 58429817) has the molecular formula C28H36N4O10S2+2 and a molecular weight of 652.75 g/mol. Its IUPAC name is [2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium.

Molecular Properties

Compound Name[2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium
PubChem CID58429817
Molecular FormulaC28H36N4O10S2+2
Molecular Weight652.75 g/mol
Exact Mass652.19
IUPAC Name[2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium
SMILESCC(=O)NC(CSSCC(NC(C)=O)C(=O)Oc1ccc(CC([NH3+])C(=O)O)cc1)C(=O)Oc1ccc(CC([NH3+])C(=O)O)cc1
InChIInChI=1S/C28H34N4O10S2/c1-15(33)31-23(27(39)41-19-7-3-17(4-8-19)11-21(29)25(35)36)13-43-44-14-24(32-16(2)34)28(40)42-20-9-5-18(6-10-20)12-22(30)26(37)38/h3-10,21-24H,11-14,29-30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p+2
InChIKeyJHFTVAUGHIRULB-UHFFFAOYSA-P
XLogP-0.94
TPSA240.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 5-0.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium 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

3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 53380840
2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid
CID 58483068
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium?
The IUPAC name of [2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium (CID 58429817) is [2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium.
What is the SMILES notation for [2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium?
The canonical SMILES for [2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium is CC(=O)NC(CSSCC(NC(C)=O)C(=O)Oc1ccc(CC([NH3+])C(=O)O)cc1)C(=O)Oc1ccc(CC([NH3+])C(=O)O)cc1.
What is the InChIKey of [2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium?
The InChIKey is JHFTVAUGHIRULB-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H34N4O10S2/c1-15(33)31-23(27(39)41-19-7-3-17(4-8-19)11-21(29)25(35)36)13-43-44-14-24(32-16(2)34)28(40)42-20-9-5-18(6-10-20)12-22(30)26(37)38/h3-10,21-24H,11-14,29-30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p+2.
What are the key properties of [2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium?
[2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium has a molecular weight of 652.75 g/mol, XLogP of -0.94, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium is sourced from PubChem (CID 58429817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).