tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H42FN5O6 — CID 166466301

About tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 166466301) has the molecular formula C28H42FN5O6 and a molecular weight of 563.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 166466301
• Molecular Formula: C28H42FN5O6
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.31
• IUPAC Name: tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@]2(F)[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1)C(C)(C)C
• InChI: InChI=1S/C28H42FN5O6/c1-26(2,3)20(33-25(39)40-27(4,5)6)24(38)34-13-28(29)16-8-7-14(11-16)18(28)19(34)23(37)32-17(21(30)35)12-15-9-10-31-22(15)36/h7-8,14-20H,9-13H2,1-6H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,39)/t14-,15-,16+,17-,18+,19-,20+,28-/m0/s1
• InChIKey: UVTPFJCGRGPLRZ-RJEMCFQYSA-N
• XLogP: 1.16
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 166466301) is tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@]2(F)[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UVTPFJCGRGPLRZ-RJEMCFQYSA-N. The full InChI is InChI=1S/C28H42FN5O6/c1-26(2,3)20(33-25(39)40-27(4,5)6)24(38)34-13-28(29)16-8-7-14(11-16)18(28)19(34)23(37)32-17(21(30)35)12-15-9-10-31-22(15)36/h7-8,14-20H,9-13H2,1-6H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,39)/t14-,15-,16+,17-,18+,19-,20+,28-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 563.67 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166466301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).