methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate

C28H28N6O3 — CID 42162470

IUPACmethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3ccccn3)C2)nn1
InChIInChI=1S/C28H28N6O3/c1-37-28(36)24-19-34(32-31-24)23-16-25(33(18-23)17-22-14-8-9-15-29-22)27(35)30-26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,19,23,25-26H,16-18H2,1H3,(H,30,35)/t23-,25+/m1/s1
InChIKeyJGEBZDFIZQPLJK-NOZRDPDXSA-N
MW496.57 g/mol
LogP3.18
Rot. Bonds8

About methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 42162470) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID42162470
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Namemethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3ccccn3)C2)nn1
InChIInChI=1S/C28H28N6O3/c1-37-28(36)24-19-34(32-31-24)23-16-25(33(18-23)17-22-14-8-9-15-29-22)27(35)30-26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,19,23,25-26H,16-18H2,1H3,(H,30,35)/t23-,25+/m1/s1
InChIKeyJGEBZDFIZQPLJK-NOZRDPDXSA-N
XLogP3.18
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

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Related Compounds

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methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
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methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
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methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56852405
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CID 42538957
methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56855533
methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 91940155
methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42500577
methyl (2R)-2-phenyl-2-[[1-(2-pyridin-2-ylethyl)aziridine-2-carbonyl]amino]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate (CID 42162470) is methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3ccccn3)C2)nn1.
What is the InChIKey of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is JGEBZDFIZQPLJK-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-37-28(36)24-19-34(32-31-24)23-16-25(33(18-23)17-22-14-8-9-15-29-22)27(35)30-26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,19,23,25-26H,16-18H2,1H3,(H,30,35)/t23-,25+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 42162470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).