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

C28H40F3N5O6 — CID 166466427

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

tert-butyl N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 166466427) has the molecular formula C28H40F3N5O6 and a molecular weight of 599.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 166466427
• Molecular Formula: C28H40F3N5O6
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[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(F)(F)F
• InChI: InChI=1S/C28H40F3N5O6/c1-26(2,3)42-25(41)35-20(27(4,5)28(29,30)31)24(40)36-12-16-13-6-7-14(10-13)18(16)19(36)23(39)34-17(21(32)37)11-15-8-9-33-22(15)38/h6-7,13-20H,8-12H2,1-5H3,(H2,32,37)(H,33,38)(H,34,39)(H,35,41)/t13-,14+,15+,16-,17+,18+,19+,20-/m1/s1
• InChIKey: GBPCROXNMBSMOQ-XRCRNOGCSA-N
• XLogP: 1.61
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	1.61
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-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 166466427) is tert-butyl N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

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

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

The InChIKey is GBPCROXNMBSMOQ-XRCRNOGCSA-N. The full InChI is InChI=1S/C28H40F3N5O6/c1-26(2,3)42-25(41)35-20(27(4,5)28(29,30)31)24(40)36-12-16-13-6-7-14(10-13)18(16)19(36)23(39)34-17(21(32)37)11-15-8-9-33-22(15)38/h6-7,13-20H,8-12H2,1-5H3,(H2,32,37)(H,33,38)(H,34,39)(H,35,41)/t13-,14+,15+,16-,17+,18+,19+,20-/m1/s1.

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

tert-butyl N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 599.65 g/mol, XLogP of 1.61, 8 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-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166466427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).