(2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

C27H41N5O4Si — CID 158361360

About (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 158361360) has the molecular formula C27H41N5O4Si and a molecular weight of 527.74 g/mol. Its IUPAC name is (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

• Compound Name: (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
• PubChem CID: 158361360
• Molecular Formula: C27H41N5O4Si
• Molecular Weight: 527.74 g/mol
• Exact Mass: 527.29
• IUPAC Name: (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
• SMILES: C=C(C)NCC(Cc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H41N5O4Si/c1-19(2)28-16-22(36-37(6,7)27(3,4)5)15-24-29-30-25(35-24)23-14-13-21-17-31(23)26(33)32(21)34-18-20-11-9-8-10-12-20/h8-12,21-23,28H,1,13-18H2,2-7H3/t21-,22?,23+/m1/s1
• InChIKey: OVZLDYWNBRGURV-CTDXOEGXSA-N
• XLogP: 5.20
• TPSA: 92.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.74
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?

The IUPAC name of (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 158361360) is (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

What is the SMILES notation for (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?

The canonical SMILES for (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is C=C(C)NCC(Cc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?

The InChIKey is OVZLDYWNBRGURV-CTDXOEGXSA-N. The full InChI is InChI=1S/C27H41N5O4Si/c1-19(2)28-16-22(36-37(6,7)27(3,4)5)15-24-29-30-25(35-24)23-14-13-21-17-31(23)26(33)32(21)34-18-20-11-9-8-10-12-20/h8-12,21-23,28H,1,13-18H2,2-7H3/t21-,22?,23+/m1/s1.

What are the key properties of (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?

(2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 527.74 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 158361360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).