2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid

C30H31N3O5S — CID 90464840

IUPAC2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)NC(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C30H31N3O5S/c1-39-20-19-25(28(36)37)33-27(35)24(31-29(33)38)17-18-26(34)32-30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,31,38)(H,32,34)(H,36,37)
InChIKeyJWLPDFMTGKZFJS-UHFFFAOYSA-N
MW545.66 g/mol
LogP4.00
Rot. Bonds12

About 2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid

2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid (PubChem CID 90464840) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid
PubChem CID90464840
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC Name2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)NC(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C30H31N3O5S/c1-39-20-19-25(28(36)37)33-27(35)24(31-29(33)38)17-18-26(34)32-30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,31,38)(H,32,34)(H,36,37)
InChIKeyJWLPDFMTGKZFJS-UHFFFAOYSA-N
XLogP4.00
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid (CID 90464840) is 2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N1C(=O)NC(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of 2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid?
The InChIKey is JWLPDFMTGKZFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-39-20-19-25(28(36)37)33-27(35)24(31-29(33)38)17-18-26(34)32-30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,31,38)(H,32,34)(H,36,37).
What are the key properties of 2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid?
2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 545.66 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 90464840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).