tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H40N4O7 — CID 135220563

About tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 135220563) has the molecular formula C28H40N4O7 and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 135220563
• Molecular Formula: C28H40N4O7
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.29
• IUPAC Name: tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C[C@@]1(C)CC([C@@H]2CCC3CN2C(=O)N3OCc2ccccc2)=NO1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H40N4O7/c1-26(2,3)37-24(34)31(25(35)38-27(4,5)6)18-28(7)15-21(29-39-28)22-14-13-20-16-30(22)23(33)32(20)36-17-19-11-9-8-10-12-19/h8-12,20,22H,13-18H2,1-7H3/t20?,22-,28+/m0/s1
• InChIKey: UIFKUURETXCZRA-GEWYWYKWSA-N
• XLogP: 5.09
• TPSA: 110.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 135220563) is tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C[C@@]1(C)CC([C@@H]2CCC3CN2C(=O)N3OCc2ccccc2)=NO1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is UIFKUURETXCZRA-GEWYWYKWSA-N. The full InChI is InChI=1S/C28H40N4O7/c1-26(2,3)37-24(34)31(25(35)38-27(4,5)6)18-28(7)15-21(29-39-28)22-14-13-20-16-30(22)23(33)32(20)36-17-19-11-9-8-10-12-19/h8-12,20,22H,13-18H2,1-7H3/t20?,22-,28+/m0/s1.

What are the key properties of tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 544.65 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(5R)-5-methyl-3-[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-4H-1,2-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 135220563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).