benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C34H45N5O8 — CID 11399573

About benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 11399573) has the molecular formula C34H45N5O8 and a molecular weight of 651.76 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11399573
• Molecular Formula: C34H45N5O8
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.33
• IUPAC Name: benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1cc(CC2N=CN(C(=O)C(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)O2)cc(OC)c1
• InChI: InChI=1S/C34H45N5O8/c1-21(2)29(37-34(43)46-19-23-11-8-7-9-12-23)32(41)38-14-10-13-27(38)31(40)36-30(22(3)4)33(42)39-20-35-28(47-39)17-24-15-25(44-5)18-26(16-24)45-6/h7-9,11-12,15-16,18,20-22,27-30H,10,13-14,17,19H2,1-6H3,(H,36,40)(H,37,43)/t27-,28?,29-,30?/m0/s1
• InChIKey: QYDAGZOQNYTDAB-SUFZYDOPSA-N
• XLogP: 3.46
• TPSA: 148.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 11399573) is benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COc1cc(CC2N=CN(C(=O)C(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)O2)cc(OC)c1.

What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QYDAGZOQNYTDAB-SUFZYDOPSA-N. The full InChI is InChI=1S/C34H45N5O8/c1-21(2)29(37-34(43)46-19-23-11-8-7-9-12-23)32(41)38-14-10-13-27(38)31(40)36-30(22(3)4)33(42)39-20-35-28(47-39)17-24-15-25(44-5)18-26(16-24)45-6/h7-9,11-12,15-16,18,20-22,27-30H,10,13-14,17,19H2,1-6H3,(H,36,40)(H,37,43)/t27-,28?,29-,30?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 651.76 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11399573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).