(5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C24H27N3O3 — CID 26328936

IUPAC(5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C1CC[C@@H](CN(Cc2ccccc2)C(=O)[C@@H]2CC(CCc3ccccc3)=NO2)N1
InChIInChI=1S/C24H27N3O3/c28-23-14-13-21(25-23)17-27(16-19-9-5-2-6-10-19)24(29)22-15-20(26-30-22)12-11-18-7-3-1-4-8-18/h1-10,21-22H,11-17H2,(H,25,28)/t21-,22-/m0/s1
InChIKeyGWAXUNGSTUBPCV-VXKWHMMOSA-N
MW405.50 g/mol
LogP3.07
Rot. Bonds8

About (5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 26328936) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID26328936
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C1CC[C@@H](CN(Cc2ccccc2)C(=O)[C@@H]2CC(CCc3ccccc3)=NO2)N1
InChIInChI=1S/C24H27N3O3/c28-23-14-13-21(25-23)17-27(16-19-9-5-2-6-10-19)24(29)22-15-20(26-30-22)12-11-18-7-3-1-4-8-18/h1-10,21-22H,11-17H2,(H,25,28)/t21-,22-/m0/s1
InChIKeyGWAXUNGSTUBPCV-VXKWHMMOSA-N
XLogP3.07
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 26328936) is (5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C1CC[C@@H](CN(Cc2ccccc2)C(=O)[C@@H]2CC(CCc3ccccc3)=NO2)N1.
What is the InChIKey of (5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is GWAXUNGSTUBPCV-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-23-14-13-21(25-23)17-27(16-19-9-5-2-6-10-19)24(29)22-15-20(26-30-22)12-11-18-7-3-1-4-8-18/h1-10,21-22H,11-17H2,(H,25,28)/t21-,22-/m0/s1.
What are the key properties of (5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-benzyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 26328936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).