1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone

C31H34N4O3S2 — CID 69432332

IUPAC1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nnn(CC[C@H]2C[C@@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2S(C)(=O)=O)c1C
InChIInChI=1S/C31H34N4O3S2/c1-23-30(24(2)36)32-33-34(23)20-19-28-21-29(22-35(28)40(3,37)38)39-31(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,28-29H,19-22H2,1-3H3/t28-,29+/m0/s1
InChIKeyBQSZMCXKBMBOSY-URLMMPGGSA-N
MW574.77 g/mol
LogP5.31
Rot. Bonds10

About 1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone

1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone (PubChem CID 69432332) has the molecular formula C31H34N4O3S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is 1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone
PubChem CID69432332
Molecular FormulaC31H34N4O3S2
Molecular Weight574.77 g/mol
Exact Mass574.21
IUPAC Name1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nnn(CC[C@H]2C[C@@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2S(C)(=O)=O)c1C
InChIInChI=1S/C31H34N4O3S2/c1-23-30(24(2)36)32-33-34(23)20-19-28-21-29(22-35(28)40(3,37)38)39-31(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,28-29H,19-22H2,1-3H3/t28-,29+/m0/s1
InChIKeyBQSZMCXKBMBOSY-URLMMPGGSA-N
XLogP5.31
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone (CID 69432332) is 1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone is CC(=O)c1nnn(CC[C@H]2C[C@@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2S(C)(=O)=O)c1C.
What is the InChIKey of 1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone?
The InChIKey is BQSZMCXKBMBOSY-URLMMPGGSA-N. The full InChI is InChI=1S/C31H34N4O3S2/c1-23-30(24(2)36)32-33-34(23)20-19-28-21-29(22-35(28)40(3,37)38)39-31(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,28-29H,19-22H2,1-3H3/t28-,29+/m0/s1.
What are the key properties of 1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone?
1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone has a molecular weight of 574.77 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone is sourced from PubChem (CID 69432332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).