2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid

C28H51N5O8S3 — CID 126713849

IUPAC2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
SMILESCSCCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CCSSC)C(=O)COCC(=O)O
InChIInChI=1S/C28H51N5O8S3/c1-42-19-11-25(36)29-13-7-3-5-9-23(34)31-15-17-33(27(38)21-41-22-28(39)40)18-16-32-24(35)10-6-4-8-14-30-26(37)12-20-44-43-2/h3-22H2,1-2H3,(H,29,36)(H,30,37)(H,31,34)(H,32,35)(H,39,40)
InChIKeyMYEMJRGXWOSGLX-UHFFFAOYSA-N
MW681.94 g/mol
LogP1.66
Rot. Bonds29

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

2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid (PubChem CID 126713849) has the molecular formula C28H51N5O8S3 and a molecular weight of 681.94 g/mol. Its IUPAC name is 2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
PubChem CID126713849
Molecular FormulaC28H51N5O8S3
Molecular Weight681.94 g/mol
Exact Mass681.29
IUPAC Name2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
SMILESCSCCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CCSSC)C(=O)COCC(=O)O
InChIInChI=1S/C28H51N5O8S3/c1-42-19-11-25(36)29-13-7-3-5-9-23(34)31-15-17-33(27(38)21-41-22-28(39)40)18-16-32-24(35)10-6-4-8-14-30-26(37)12-20-44-43-2/h3-22H2,1-2H3,(H,29,36)(H,30,37)(H,31,34)(H,32,35)(H,39,40)
InChIKeyMYEMJRGXWOSGLX-UHFFFAOYSA-N
XLogP1.66
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.94
LogP ≤ 51.66
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-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
CID 130192868
2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid
CID 147631285
N-[3-(dimethylamino)propyl]-3-(methyldisulfanyl)propanamide
CID 89390385
10-[2-(dimethylamino)ethylamino]-10-oxodecanoic acid
CID 51038800
2-[2-[6-[[2-(carboxymethoxy)acetyl]amino]hexylamino]-2-oxoethoxy]acetic acid
CID 88852782
6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide
CID 144842603
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
18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
CID 176877409
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
6-[(2-ethoxyacetyl)amino]hexanoic acid
CID 28777004

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid (CID 126713849) is 2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid is CSCCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CCSSC)C(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is MYEMJRGXWOSGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N5O8S3/c1-42-19-11-25(36)29-13-7-3-5-9-23(34)31-15-17-33(27(38)21-41-22-28(39)40)18-16-32-24(35)10-6-4-8-14-30-26(37)12-20-44-43-2/h3-22H2,1-2H3,(H,29,36)(H,30,37)(H,31,34)(H,32,35)(H,39,40).
What are the key properties of 2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 681.94 g/mol, XLogP of 1.66, 29 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-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 126713849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).