2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid

C30H55N5O8S3 — CID 130192868

IUPAC2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
SMILESCCSCCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CCSSCC)C(=O)COCC(=O)O
InChIInChI=1S/C30H55N5O8S3/c1-3-44-21-13-27(38)31-15-9-5-7-11-25(36)33-17-19-35(29(40)23-43-24-30(41)42)20-18-34-26(37)12-8-6-10-16-32-28(39)14-22-46-45-4-2/h3-24H2,1-2H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)(H,41,42)
InChIKeyVSHFDYUTOXMUIY-UHFFFAOYSA-N
MW710.00 g/mol
LogP2.44
Rot. Bonds31

About 2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid

2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid (PubChem CID 130192868) has the molecular formula C30H55N5O8S3 and a molecular weight of 710.00 g/mol. Its IUPAC name is 2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
PubChem CID130192868
Molecular FormulaC30H55N5O8S3
Molecular Weight710.00 g/mol
Exact Mass709.32
IUPAC Name2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
SMILESCCSCCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CCSSCC)C(=O)COCC(=O)O
InChIInChI=1S/C30H55N5O8S3/c1-3-44-21-13-27(38)31-15-9-5-7-11-25(36)33-17-19-35(29(40)23-43-24-30(41)42)20-18-34-26(37)12-8-6-10-16-32-28(39)14-22-46-45-4-2/h3-24H2,1-2H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)(H,41,42)
InChIKeyVSHFDYUTOXMUIY-UHFFFAOYSA-N
XLogP2.44
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.00
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic 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

2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
CID 126713849
2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid
CID 147631285
3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid
CID 164843320
18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
CID 176877409
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
N-(3-ethylsulfanylpropyl)octadecanamide
CID 140994811
6-[(2-ethoxyacetyl)amino]hexanoic acid
CID 28777004
10-[2-(dimethylamino)ethylamino]-10-oxodecanoic acid
CID 51038800
2-[2-[6-[[2-(carboxymethoxy)acetyl]amino]hexylamino]-2-oxoethoxy]acetic acid
CID 88852782
12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
CID 122631866
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid (CID 130192868) is 2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid is CCSCCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CCSSCC)C(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is VSHFDYUTOXMUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N5O8S3/c1-3-44-21-13-27(38)31-15-9-5-7-11-25(36)33-17-19-35(29(40)23-43-24-30(41)42)20-18-34-26(37)12-8-6-10-16-32-28(39)14-22-46-45-4-2/h3-24H2,1-2H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)(H,41,42).
What are the key properties of 2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 710.00 g/mol, XLogP of 2.44, 31 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 130192868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).