tert-butyl N-[(2S)-1-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H41F2N5O6 — CID 167425134

About tert-butyl N-[(2S)-1-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-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-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 167425134) has the molecular formula C28H41F2N5O6 and a molecular weight of 581.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-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-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 167425134
• Molecular Formula: C28H41F2N5O6
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.30
• IUPAC Name: tert-butyl N-[(2S)-1-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-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@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(F)F)C(C)(C)C
• InChI: InChI=1S/C28H41F2N5O6/c1-26(2,3)20(34-25(40)41-27(4,5)6)24(39)35-12-14-15-7-8-16(28(15,29)30)18(14)19(35)23(38)33-17(21(31)36)11-13-9-10-32-22(13)37/h7-8,13-20H,9-12H2,1-6H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t13-,14+,15-,16+,17-,18+,19-,20+/m0/s1
• InChIKey: SURXRFBVQMPWLH-YRXIJJJESA-N
• XLogP: 1.32
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	1.32
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,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-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-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 167425134) is tert-butyl N-[(2S)-1-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-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-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-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-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-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@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(F)F)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SURXRFBVQMPWLH-YRXIJJJESA-N. The full InChI is InChI=1S/C28H41F2N5O6/c1-26(2,3)20(34-25(40)41-27(4,5)6)24(39)35-12-14-15-7-8-16(28(15,29)30)18(14)19(35)23(38)33-17(21(31)36)11-13-9-10-32-22(13)37/h7-8,13-20H,9-12H2,1-6H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t13-,14+,15-,16+,17-,18+,19-,20+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-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-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-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 581.66 g/mol, XLogP of 1.32, 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-[(1R,2R,3S,6S,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-10,10-difluoro-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 167425134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).