[2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

C24H28N2O6S2 — CID 24980702

IUPAC[2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc1ccccc1C
InChIInChI=1S/C24H28N2O6S2/c1-17-7-3-5-9-19(17)33-15-23(29)31-13-21(27)25-11-12-26-22(28)14-32-24(30)16-34-20-10-6-4-8-18(20)2/h3-10H,11-16H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyBTQJFOPFUPYKPN-UHFFFAOYSA-N
MW504.63 g/mol
LogP2.51
Rot. Bonds13

About [2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

[2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 24980702) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is [2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID24980702
Molecular FormulaC24H28N2O6S2
Molecular Weight504.63 g/mol
Exact Mass504.14
IUPAC Name[2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc1ccccc1C
InChIInChI=1S/C24H28N2O6S2/c1-17-7-3-5-9-19(17)33-15-23(29)31-13-21(27)25-11-12-26-22(28)14-32-24(30)16-34-20-10-6-4-8-18(20)2/h3-10H,11-16H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyBTQJFOPFUPYKPN-UHFFFAOYSA-N
XLogP2.51
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (CID 24980702) is [2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc1ccccc1C.
What is the InChIKey of [2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is BTQJFOPFUPYKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S2/c1-17-7-3-5-9-19(17)33-15-23(29)31-13-21(27)25-11-12-26-22(28)14-32-24(30)16-34-20-10-6-4-8-18(20)2/h3-10H,11-16H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 504.63 g/mol, XLogP of 2.51, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24980702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).