5-[[(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]pentanoic acid

C29H32F4N4O6 — CID 118958741

About 5-[[(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]pentanoic acid

5-[[(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]pentanoic acid (PubChem CID 118958741) has the molecular formula C29H32F4N4O6 and a molecular weight of 608.59 g/mol. Its IUPAC name is 5-[[(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]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[(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]pentanoic acid
• PubChem CID: 118958741
• Molecular Formula: C29H32F4N4O6
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.23
• IUPAC Name: 5-[[(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]pentanoic acid
• SMILES: C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C2OC1[C@]1(CCc3cc(NC(=O)NCCCCC(=O)O)ccc31)O2)C(F)(F)F
• InChI: InChI=1S/C29H32F4N4O6/c1-17(29(31,32)33)36(15-18-5-7-20(30)8-6-18)23(38)16-37-25-28(43-27(37)42-25)12-11-19-14-21(9-10-22(19)28)35-26(41)34-13-3-2-4-24(39)40/h5-10,14,17,25,27H,2-4,11-13,15-16H2,1H3,(H,39,40)(H2,34,35,41)/t17-,25?,27?,28+/m0/s1
• InChIKey: DNSMPGMRYAZJKK-XMIVSYSFSA-N
• XLogP: 4.30
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(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]pentanoic acid?

The IUPAC name of 5-[[(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]pentanoic acid (CID 118958741) is 5-[[(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]pentanoic acid.

What is the SMILES notation for 5-[[(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]pentanoic acid?

The canonical SMILES for 5-[[(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]pentanoic acid is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C2OC1[C@]1(CCc3cc(NC(=O)NCCCCC(=O)O)ccc31)O2)C(F)(F)F.

What is the InChIKey of 5-[[(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]pentanoic acid?

The InChIKey is DNSMPGMRYAZJKK-XMIVSYSFSA-N. The full InChI is InChI=1S/C29H32F4N4O6/c1-17(29(31,32)33)36(15-18-5-7-20(30)8-6-18)23(38)16-37-25-28(43-27(37)42-25)12-11-19-14-21(9-10-22(19)28)35-26(41)34-13-3-2-4-24(39)40/h5-10,14,17,25,27H,2-4,11-13,15-16H2,1H3,(H,39,40)(H2,34,35,41)/t17-,25?,27?,28+/m0/s1.

What are the key properties of 5-[[(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]pentanoic acid?

5-[[(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]pentanoic acid has a molecular weight of 608.59 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(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]pentanoic acid is sourced from PubChem (CID 118958741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).