tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate

C29H37N5O7 — CID 175103220

About tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate

tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate (PubChem CID 175103220) has the molecular formula C29H37N5O7 and a molecular weight of 567.64 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate
• PubChem CID: 175103220
• Molecular Formula: C29H37N5O7
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.27
• IUPAC Name: tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate
• SMILES: Cc1cc(O)cc(C)c1CC(OC(N)=O)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)c1nc(Cc2ccccc2)no1
• InChI: InChI=1S/C29H37N5O7/c1-17-13-20(35)14-18(2)21(17)16-23(39-27(30)37)25(36)32-22(11-12-31-28(38)40-29(3,4)5)26-33-24(34-41-26)15-19-9-7-6-8-10-19/h6-10,13-14,22-23,35H,11-12,15-16H2,1-5H3,(H2,30,37)(H,31,38)(H,32,36)/t22-,23?/m0/s1
• InChIKey: FFEFZGRRSNZERW-NQCNTLBGSA-N
• XLogP: 3.76
• TPSA: 178.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate (CID 175103220) is tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate is Cc1cc(O)cc(C)c1CC(OC(N)=O)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)c1nc(Cc2ccccc2)no1.

What is the InChIKey of tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate?

The InChIKey is FFEFZGRRSNZERW-NQCNTLBGSA-N. The full InChI is InChI=1S/C29H37N5O7/c1-17-13-20(35)14-18(2)21(17)16-23(39-27(30)37)25(36)32-22(11-12-31-28(38)40-29(3,4)5)26-33-24(34-41-26)15-19-9-7-6-8-10-19/h6-10,13-14,22-23,35H,11-12,15-16H2,1-5H3,(H2,30,37)(H,31,38)(H,32,36)/t22-,23?/m0/s1.

What are the key properties of tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate?

tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate has a molecular weight of 567.64 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[2-carbamoyloxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]carbamate is sourced from PubChem (CID 175103220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).