[1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

C72H83F7N8O8S — CID 87153572

About [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

[1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (PubChem CID 87153572) has the molecular formula C72H83F7N8O8S and a molecular weight of 1353.56 g/mol. Its IUPAC name is [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
• PubChem CID: 87153572
• Molecular Formula: C72H83F7N8O8S
• Molecular Weight: 1353.56 g/mol
• Exact Mass: 1352.59
• IUPAC Name: [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
• SMILES: Cc1cc(NCCCCCC(=O)N(C)CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)sc1C(=O)N(C)CCN(C)C(=O)CO[C@H]1Cc2ccccc2C12CCN(CC[C@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2
• InChI: InChI=1S/C72H83F7N8O8S/c1-49-41-62(80-31-14-6-9-21-63(88)81(2)39-40-84-32-26-57(27-33-84)87(68(92)93)60-20-13-11-18-58(60)50-15-7-5-8-16-50)96-65(49)67(91)83(4)38-37-82(3)64(89)46-94-61-44-51-17-10-12-19-59(51)69(61)28-34-85(35-29-69)36-30-70(53-22-24-56(73)25-23-53)47-86(48-95-70)66(90)52-42-54(71(74,75)76)45-55(43-52)72(77,78)79/h5,7-8,10-13,15-20,22-25,41-43,45,57,61,80H,6,9,14,21,26-40,44,46-48H2,1-4H3,(H,92,93)/t61-,70+/m0/s1
• InChIKey: ABJGYTWQLGVTLT-MYWROAQJSA-N
• XLogP: 12.90
• TPSA: 158.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.56
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?

The IUPAC name of [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (CID 87153572) is [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.

What is the SMILES notation for [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?

The canonical SMILES for [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is Cc1cc(NCCCCCC(=O)N(C)CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)sc1C(=O)N(C)CCN(C)C(=O)CO[C@H]1Cc2ccccc2C12CCN(CC[C@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2.

What is the InChIKey of [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?

The InChIKey is ABJGYTWQLGVTLT-MYWROAQJSA-N. The full InChI is InChI=1S/C72H83F7N8O8S/c1-49-41-62(80-31-14-6-9-21-63(88)81(2)39-40-84-32-26-57(27-33-84)87(68(92)93)60-20-13-11-18-58(60)50-15-7-5-8-16-50)96-65(49)67(91)83(4)38-37-82(3)64(89)46-94-61-44-51-17-10-12-19-59(51)69(61)28-34-85(35-29-69)36-30-70(53-22-24-56(73)25-23-53)47-86(48-95-70)66(90)52-42-54(71(74,75)76)45-55(43-52)72(77,78)79/h5,7-8,10-13,15-20,22-25,41-43,45,57,61,80H,6,9,14,21,26-40,44,46-48H2,1-4H3,(H,92,93)/t61-,70+/m0/s1.

What are the key properties of [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?

[1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid has a molecular weight of 1353.56 g/mol, XLogP of 12.90, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[[5-[2-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]-4-methylthiophen-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 87153572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).