methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate

C24H28N2O6Se2 — CID 155551988

IUPACmethyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCCCC(=O)OC
InChIInChI=1S/C24H28N2O6Se2/c1-31-21(27)13-7-15-25-23(29)17-9-3-5-11-19(17)33-34-20-12-6-4-10-18(20)24(30)26-16-8-14-22(28)32-2/h3-6,9-12H,7-8,13-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyDHUHMTRHYULEGM-UHFFFAOYSA-N
MW598.42 g/mol
LogP0.33
Rot. Bonds13

About methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate

methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate (PubChem CID 155551988) has the molecular formula C24H28N2O6Se2 and a molecular weight of 598.42 g/mol. Its IUPAC name is methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate
PubChem CID155551988
Molecular FormulaC24H28N2O6Se2
Molecular Weight598.42 g/mol
Exact Mass600.03
IUPAC Namemethyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCCCC(=O)OC
InChIInChI=1S/C24H28N2O6Se2/c1-31-21(27)13-7-15-25-23(29)17-9-3-5-11-19(17)33-34-20-12-6-4-10-18(20)24(30)26-16-8-14-22(28)32-2/h3-6,9-12H,7-8,13-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyDHUHMTRHYULEGM-UHFFFAOYSA-N
XLogP0.33
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.42
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate (CID 155551988) is methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate is COC(=O)CCCNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate?
The InChIKey is DHUHMTRHYULEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6Se2/c1-31-21(27)13-7-15-25-23(29)17-9-3-5-11-19(17)33-34-20-12-6-4-10-18(20)24(30)26-16-8-14-22(28)32-2/h3-6,9-12H,7-8,13-16H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate?
methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate has a molecular weight of 598.42 g/mol, XLogP of 0.33, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[2-[(4-methoxy-4-oxobutyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]butanoate is sourced from PubChem (CID 155551988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).