dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate

C26H29N5O6S — CID 45231699

IUPACdimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccc(OC)cc3)C2)c1C(=O)OC
InChIInChI=1S/C26H29N5O6S/c1-35-19-10-8-16(9-11-19)14-30-15-18(31-23(26(34)37-3)22(28-29-31)25(33)36-2)13-21(30)24(32)27-17-6-5-7-20(12-17)38-4/h5-12,18,21H,13-15H2,1-4H3,(H,27,32)/t18-,21-/m0/s1
InChIKeyAITMADDKDFDGOK-RXVVDRJESA-N
MW539.61 g/mol
LogP3.04
Rot. Bonds9

About dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate

dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate (PubChem CID 45231699) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate
PubChem CID45231699
Molecular FormulaC26H29N5O6S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Namedimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccc(OC)cc3)C2)c1C(=O)OC
InChIInChI=1S/C26H29N5O6S/c1-35-19-10-8-16(9-11-19)14-30-15-18(31-23(26(34)37-3)22(28-29-31)25(33)36-2)13-21(30)24(32)27-17-6-5-7-20(12-17)38-4/h5-12,18,21H,13-15H2,1-4H3,(H,27,32)/t18-,21-/m0/s1
InChIKeyAITMADDKDFDGOK-RXVVDRJESA-N
XLogP3.04
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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-[(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
(2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42325557
(4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate
CID 25230572
methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56852405
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45183877
1-[(4-methoxyphenyl)methyl]-N-pyridin-4-ylazetidine-2-carboxamide
CID 139020635
1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 121071923
(2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
CID 45180055
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677
5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
CID 7386065

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate (CID 45231699) is dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate is COC(=O)c1nnn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccc(OC)cc3)C2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate?
The InChIKey is AITMADDKDFDGOK-RXVVDRJESA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-35-19-10-8-16(9-11-19)14-30-15-18(31-23(26(34)37-3)22(28-29-31)25(33)36-2)13-21(30)24(32)27-17-6-5-7-20(12-17)38-4/h5-12,18,21H,13-15H2,1-4H3,(H,27,32)/t18-,21-/m0/s1.
What are the key properties of dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate?
dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate has a molecular weight of 539.61 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 45231699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).