methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate

C27H31N5O4 — CID 42500577

IUPACmethyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(C/C=C/c3ccc(OC)cc3)C2)nn1
InChIInChI=1S/C27H31N5O4/c1-35-23-12-10-21(11-13-23)9-6-16-31-18-22(32-19-24(29-30-32)27(34)36-2)17-25(31)26(33)28-15-14-20-7-4-3-5-8-20/h3-13,19,22,25H,14-18H2,1-2H3,(H,28,33)/b9-6+/t22-,25-/m0/s1
InChIKeyYDFNSZBAQNJLBN-WOYDCNIKSA-N
MW489.58 g/mol
LogP2.76
Rot. Bonds10

About methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 42500577) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID42500577
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Namemethyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(C/C=C/c3ccc(OC)cc3)C2)nn1
InChIInChI=1S/C27H31N5O4/c1-35-23-12-10-21(11-13-23)9-6-16-31-18-22(32-19-24(29-30-32)27(34)36-2)17-25(31)26(33)28-15-14-20-7-4-3-5-8-20/h3-13,19,22,25H,14-18H2,1-2H3,(H,28,33)/b9-6+/t22-,25-/m0/s1
InChIKeyYDFNSZBAQNJLBN-WOYDCNIKSA-N
XLogP2.76
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 56852405
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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate (CID 42500577) is methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(C/C=C/c3ccc(OC)cc3)C2)nn1.
What is the InChIKey of methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is YDFNSZBAQNJLBN-WOYDCNIKSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-35-23-12-10-21(11-13-23)9-6-16-31-18-22(32-19-24(29-30-32)27(34)36-2)17-25(31)26(33)28-15-14-20-7-4-3-5-8-20/h3-13,19,22,25H,14-18H2,1-2H3,(H,28,33)/b9-6+/t22-,25-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 42500577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).