[1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride

C75H88Cl3F7N8O8 — CID 173006798

About [1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride

[1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride (PubChem CID 173006798) has the molecular formula C75H88Cl3F7N8O8 and a molecular weight of 1468.92 g/mol. Its IUPAC name is [1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride.

Molecular Properties

• Compound Name: [1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride
• PubChem CID: 173006798
• Molecular Formula: C75H88Cl3F7N8O8
• Molecular Weight: 1468.92 g/mol
• Exact Mass: 1466.57
• IUPAC Name: [1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc2c(c1)CCN(CCCN(C)C(=O)CO[C@H]1Cc3ccccc3C13CCN(CC[C@]1(c4ccc(F)cc4)CN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CO1)CC3)C2=O.Cl.Cl.Cl
• InChI: InChI=1S/C75H85F7N8O8.3ClH/c1-85(34-13-35-89-38-27-53-46-60(25-26-63(53)70(89)94)83-33-12-4-7-20-67(91)86(2)42-43-87-36-28-61(29-37-87)98-71(95)84-65-19-11-9-17-62(65)52-14-5-3-6-15-52)68(92)49-96-66-47-54-16-8-10-18-64(54)72(66)30-39-88(40-31-72)41-32-73(56-21-23-59(76)24-22-56)50-90(51-97-73)69(93)55-44-57(74(77,78)79)48-58(45-55)75(80,81)82;;;/h3,5-6,8-11,14-19,21-26,44-46,48,61,66,83H,4,7,12-13,20,27-43,47,49-51H2,1-2H3,(H,84,95);3*1H/t66-,73+;;;/m0.../s1
• InChIKey: MQFLYBDWHDGNLC-UKEGBXRBSA-N
• XLogP: 14.18
• TPSA: 156.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.92
LogP ≤ 5	14.18
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-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

The IUPAC name of [1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride (CID 173006798) is [1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride.

What is the SMILES notation for [1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

The canonical SMILES for [1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc2c(c1)CCN(CCCN(C)C(=O)CO[C@H]1Cc3ccccc3C13CCN(CC[C@]1(c4ccc(F)cc4)CN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CO1)CC3)C2=O.Cl.Cl.Cl.

What is the InChIKey of [1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

The InChIKey is MQFLYBDWHDGNLC-UKEGBXRBSA-N. The full InChI is InChI=1S/C75H85F7N8O8.3ClH/c1-85(34-13-35-89-38-27-53-46-60(25-26-63(53)70(89)94)83-33-12-4-7-20-67(91)86(2)42-43-87-36-28-61(29-37-87)98-71(95)84-65-19-11-9-17-62(65)52-14-5-3-6-15-52)68(92)49-96-66-47-54-16-8-10-18-64(54)72(66)30-39-88(40-31-72)41-32-73(56-21-23-59(76)24-22-56)50-90(51-97-73)69(93)55-44-57(74(77,78)79)48-58(45-55)75(80,81)82;;;/h3,5-6,8-11,14-19,21-26,44-46,48,61,66,83H,4,7,12-13,20,27-43,47,49-51H2,1-2H3,(H,84,95);3*1H/t66-,73+;;;/m0.../s1.

What are the key properties of [1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

[1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride has a molecular weight of 1468.92 g/mol, XLogP of 14.18, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[[2-[3-[[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]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride is sourced from PubChem (CID 173006798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).