ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate)

C57H89N5O9S4 — CID 142554550

IUPACethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate)
SMILESCC.CC.COCC(C)(C)COC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.COCC(C)(C)COC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.O=CCCN(CCC=O)CCCCCO
InChIInChI=1S/2C21H28N2O3S2.C11H21NO3.2C2H6/c2*1-21(2,14-25-3)15-26-20(24)12-13-23-17-6-10-19(11-7-17)28-27-18-8-4-16(22)5-9-18;13-9-3-1-2-6-12(7-4-10-14)8-5-11-15;2*1-2/h2*4-11,23H,12-15,22H2,1-3H3;10-11,13H,1-9H2;2*1-2H3
InChIKeyPQUFXTHLVCFGQF-UHFFFAOYSA-N
MW1116.63 g/mol
LogP12.85
Rot. Bonds33

About ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate)

ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate) (PubChem CID 142554550) has the molecular formula C57H89N5O9S4 and a molecular weight of 1116.63 g/mol. Its IUPAC name is ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate).

Molecular Properties

Compound Nameethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate)
PubChem CID142554550
Molecular FormulaC57H89N5O9S4
Molecular Weight1116.63 g/mol
Exact Mass1115.55
IUPAC Nameethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate)
SMILESCC.CC.COCC(C)(C)COC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.COCC(C)(C)COC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.O=CCCN(CCC=O)CCCCCO
InChIInChI=1S/2C21H28N2O3S2.C11H21NO3.2C2H6/c2*1-21(2,14-25-3)15-26-20(24)12-13-23-17-6-10-19(11-7-17)28-27-18-8-4-16(22)5-9-18;13-9-3-1-2-6-12(7-4-10-14)8-5-11-15;2*1-2/h2*4-11,23H,12-15,22H2,1-3H3;10-11,13H,1-9H2;2*1-2H3
InChIKeyPQUFXTHLVCFGQF-UHFFFAOYSA-N
XLogP12.85
TPSA204.77 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.63
LogP ≤ 512.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate)?
The IUPAC name of ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate) (CID 142554550) is ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate).
What is the SMILES notation for ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate)?
The canonical SMILES for ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate) is CC.CC.COCC(C)(C)COC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.COCC(C)(C)COC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.O=CCCN(CCC=O)CCCCCO.
What is the InChIKey of ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate)?
The InChIKey is PQUFXTHLVCFGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H28N2O3S2.C11H21NO3.2C2H6/c2*1-21(2,14-25-3)15-26-20(24)12-13-23-17-6-10-19(11-7-17)28-27-18-8-4-16(22)5-9-18;13-9-3-1-2-6-12(7-4-10-14)8-5-11-15;2*1-2/h2*4-11,23H,12-15,22H2,1-3H3;10-11,13H,1-9H2;2*1-2H3.
What are the key properties of ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate)?
ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate) has a molecular weight of 1116.63 g/mol, XLogP of 12.85, 33 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate) is sourced from PubChem (CID 142554550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).