2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate

C28H56N4O4S2 — CID 153341746

IUPAC2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate
SMILESCCN(CCCNC/C=C/CNCCCN(CC)C(C)(C)C)C(=O)OCCSC(C)(C)SCCOC(C)=O
InChIInChI=1S/C28H56N4O4S2/c1-9-31(26(34)36-22-24-38-28(7,8)37-23-21-35-25(3)33)19-13-17-29-15-11-12-16-30-18-14-20-32(10-2)27(4,5)6/h11-12,29-30H,9-10,13-24H2,1-8H3/b12-11+
InChIKeyZDUJGGSZXZAYFU-VAWYXSNFSA-N
MW576.91 g/mol
LogP4.85
Rot. Bonds22

About 2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate

2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate (PubChem CID 153341746) has the molecular formula C28H56N4O4S2 and a molecular weight of 576.91 g/mol. Its IUPAC name is 2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate
PubChem CID153341746
Molecular FormulaC28H56N4O4S2
Molecular Weight576.91 g/mol
Exact Mass576.37
IUPAC Name2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate
SMILESCCN(CCCNC/C=C/CNCCCN(CC)C(C)(C)C)C(=O)OCCSC(C)(C)SCCOC(C)=O
InChIInChI=1S/C28H56N4O4S2/c1-9-31(26(34)36-22-24-38-28(7,8)37-23-21-35-25(3)33)19-13-17-29-15-11-12-16-30-18-14-20-32(10-2)27(4,5)6/h11-12,29-30H,9-10,13-24H2,1-8H3/b12-11+
InChIKeyZDUJGGSZXZAYFU-VAWYXSNFSA-N
XLogP4.85
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate?
The IUPAC name of 2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate (CID 153341746) is 2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate.
What is the SMILES notation for 2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate?
The canonical SMILES for 2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate is CCN(CCCNC/C=C/CNCCCN(CC)C(C)(C)C)C(=O)OCCSC(C)(C)SCCOC(C)=O.
What is the InChIKey of 2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate?
The InChIKey is ZDUJGGSZXZAYFU-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H56N4O4S2/c1-9-31(26(34)36-22-24-38-28(7,8)37-23-21-35-25(3)33)19-13-17-29-15-11-12-16-30-18-14-20-32(10-2)27(4,5)6/h11-12,29-30H,9-10,13-24H2,1-8H3/b12-11+.
What are the key properties of 2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate?
2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate has a molecular weight of 576.91 g/mol, XLogP of 4.85, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[[(E)-4-[3-[tert-butyl(ethyl)amino]propylamino]but-2-enyl]amino]propyl-ethylcarbamoyl]oxyethylsulfanyl]propan-2-ylsulfanyl]ethyl acetate is sourced from PubChem (CID 153341746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).