methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate

C24H27N5O3S — CID 56855533

IUPACmethyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccccc3C)C2)nn1
InChIInChI=1S/C24H27N5O3S/c1-16-7-4-5-8-17(16)13-28-14-19(29-15-21(26-27-29)24(31)32-2)12-22(28)23(30)25-18-9-6-10-20(11-18)33-3/h4-11,15,19,22H,12-14H2,1-3H3,(H,25,30)/t19-,22+/m1/s1
InChIKeyPXOZINVMTRTQDT-KNQAVFIVSA-N
MW465.58 g/mol
LogP3.55
Rot. Bonds7

About methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 56855533) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID56855533
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Namemethyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccccc3C)C2)nn1
InChIInChI=1S/C24H27N5O3S/c1-16-7-4-5-8-17(16)13-28-14-19(29-15-21(26-27-29)24(31)32-2)12-22(28)23(30)25-18-9-6-10-20(11-18)33-3/h4-11,15,19,22H,12-14H2,1-3H3,(H,25,30)/t19-,22+/m1/s1
InChIKeyPXOZINVMTRTQDT-KNQAVFIVSA-N
XLogP3.55
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42501588
methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate
CID 42328889
methyl 1-[(3R,5S)-5-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42168445
dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate
CID 45231699
(2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42325557
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853669
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42162470
methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45220969
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45207428
methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26331857
1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 56610085

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 56855533) is methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccccc3C)C2)nn1.
What is the InChIKey of methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is PXOZINVMTRTQDT-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-16-7-4-5-8-17(16)13-28-14-19(29-15-21(26-27-29)24(31)32-2)12-22(28)23(30)25-18-9-6-10-20(11-18)33-3/h4-11,15,19,22H,12-14H2,1-3H3,(H,25,30)/t19-,22+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 56855533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).