2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate

C24H37N5O8S2 — CID 146507147

IUPAC2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate
SMILESCC(=O)OCC(C)SSCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C24H37N5O8S2/c1-17(16-37-18(2)30)39-38-12-6-10-25-20(32)13-27-22(34)15-28-21(33)14-26-19(31)7-4-3-5-11-29-23(35)8-9-24(29)36/h8-9,17H,3-7,10-16H2,1-2H3,(H,25,32)(H,26,31)(H,27,34)(H,28,33)
InChIKeyYJKPYDVZXQRNLZ-UHFFFAOYSA-N
MW587.72 g/mol
LogP-0.34
Rot. Bonds20

About 2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate

2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate (PubChem CID 146507147) has the molecular formula C24H37N5O8S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is 2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate.

Molecular Properties

Compound Name2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate
PubChem CID146507147
Molecular FormulaC24H37N5O8S2
Molecular Weight587.72 g/mol
Exact Mass587.21
IUPAC Name2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate
SMILESCC(=O)OCC(C)SSCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C24H37N5O8S2/c1-17(16-37-18(2)30)39-38-12-6-10-25-20(32)13-27-22(34)15-28-21(33)14-26-19(31)7-4-3-5-11-29-23(35)8-9-24(29)36/h8-9,17H,3-7,10-16H2,1-2H3,(H,25,32)(H,26,31)(H,27,34)(H,28,33)
InChIKeyYJKPYDVZXQRNLZ-UHFFFAOYSA-N
XLogP-0.34
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
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': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate with MolForge

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Related Compounds

[[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate
CID 174291535
N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 146507151
6-(2,5-dioxopyrrol-1-yl)-N-(5-methylheptyl)hexanamide
CID 145076872
[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
CID 170745460
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
CID 135272526
6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 171850558
6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 166090102
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-3-methyl-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 171416840
butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate
CID 174218902
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate?
The IUPAC name of 2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate (CID 146507147) is 2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate.
What is the SMILES notation for 2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate?
The canonical SMILES for 2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate is CC(=O)OCC(C)SSCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate?
The InChIKey is YJKPYDVZXQRNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O8S2/c1-17(16-37-18(2)30)39-38-12-6-10-25-20(32)13-27-22(34)15-28-21(33)14-26-19(31)7-4-3-5-11-29-23(35)8-9-24(29)36/h8-9,17H,3-7,10-16H2,1-2H3,(H,25,32)(H,26,31)(H,27,34)(H,28,33).
What are the key properties of 2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate?
2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate has a molecular weight of 587.72 g/mol, XLogP of -0.34, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate is sourced from PubChem (CID 146507147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).