3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid

C27H28F4N4O6 — CID 118958794

About 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid

3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid (PubChem CID 118958794) has the molecular formula C27H28F4N4O6 and a molecular weight of 580.54 g/mol. Its IUPAC name is 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid
• PubChem CID: 118958794
• Molecular Formula: C27H28F4N4O6
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.19
• IUPAC Name: 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid
• SMILES: C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C2OC1[C@]1(CCc3cc(NC(=O)NCCC(=O)O)ccc31)O2)C(F)(F)F
• InChI: InChI=1S/C27H28F4N4O6/c1-15(27(29,30)31)34(13-16-2-4-18(28)5-3-16)21(36)14-35-23-26(41-25(35)40-23)10-8-17-12-19(6-7-20(17)26)33-24(39)32-11-9-22(37)38/h2-7,12,15,23,25H,8-11,13-14H2,1H3,(H,37,38)(H2,32,33,39)/t15-,23?,25?,26+/m0/s1
• InChIKey: CYXJUAXZLGOGQS-NDCSJXPNSA-N
• XLogP: 3.52
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid?

The IUPAC name of 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid (CID 118958794) is 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid.

What is the SMILES notation for 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid?

The canonical SMILES for 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C2OC1[C@]1(CCc3cc(NC(=O)NCCC(=O)O)ccc31)O2)C(F)(F)F.

What is the InChIKey of 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid?

The InChIKey is CYXJUAXZLGOGQS-NDCSJXPNSA-N. The full InChI is InChI=1S/C27H28F4N4O6/c1-15(27(29,30)31)34(13-16-2-4-18(28)5-3-16)21(36)14-35-23-26(41-25(35)40-23)10-8-17-12-19(6-7-20(17)26)33-24(39)32-11-9-22(37)38/h2-7,12,15,23,25H,8-11,13-14H2,1H3,(H,37,38)(H2,32,33,39)/t15-,23?,25?,26+/m0/s1.

What are the key properties of 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid?

3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid has a molecular weight of 580.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 118958794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).