[1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride

C73H86Cl3F7N8O8 — CID 140578231

About [1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride

[1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride (PubChem CID 140578231) has the molecular formula C73H86Cl3F7N8O8 and a molecular weight of 1442.88 g/mol. Its IUPAC name is [1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride.

Molecular Properties

• Compound Name: [1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
• PubChem CID: 140578231
• Molecular Formula: C73H86Cl3F7N8O8
• Molecular Weight: 1442.88 g/mol
• Exact Mass: 1440.55
• IUPAC Name: [1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
• SMILES: CN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(NC(=O)CCCN(C)C(=O)CO[C@H]2Cc3ccccc3C23CCN(CC[C@@]2(c4ccc(F)cc4)CN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CO2)CC3)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C73H83F7N8O8.3ClH/c1-83(36-13-20-65(89)82-59-28-26-58(27-29-59)81-35-12-4-7-21-66(90)84(2)42-43-85-37-30-60(31-38-85)88(69(93)94)63-19-11-9-17-61(63)51-14-5-3-6-15-51)67(91)48-95-64-46-52-16-8-10-18-62(52)70(64)32-39-86(40-33-70)41-34-71(54-22-24-57(74)25-23-54)49-87(50-96-71)68(92)53-44-55(72(75,76)77)47-56(45-53)73(78,79)80;;;/h3,5-6,8-11,14-19,22-29,44-45,47,60,64,81H,4,7,12-13,20-21,30-43,46,48-50H2,1-2H3,(H,82,89)(H,93,94);3*1H/t64-,71-;;;/m0.../s1
• InChIKey: MIIBWDWFRVZUKZ-VUGRSSFWSA-N
• XLogP: 14.44
• TPSA: 167.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1442.88
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?

The IUPAC name of [1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride (CID 140578231) is [1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride.

What is the SMILES notation for [1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?

The canonical SMILES for [1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride is CN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(NC(=O)CCCN(C)C(=O)CO[C@H]2Cc3ccccc3C23CCN(CC[C@@]2(c4ccc(F)cc4)CN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CO2)CC3)cc1.Cl.Cl.Cl.

What is the InChIKey of [1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?

The InChIKey is MIIBWDWFRVZUKZ-VUGRSSFWSA-N. The full InChI is InChI=1S/C73H83F7N8O8.3ClH/c1-83(36-13-20-65(89)82-59-28-26-58(27-29-59)81-35-12-4-7-21-66(90)84(2)42-43-85-37-30-60(31-38-85)88(69(93)94)63-19-11-9-17-61(63)51-14-5-3-6-15-51)67(91)48-95-64-46-52-16-8-10-18-62(52)70(64)32-39-86(40-33-70)41-34-71(54-22-24-57(74)25-23-54)49-87(50-96-71)68(92)53-44-55(72(75,76)77)47-56(45-53)73(78,79)80;;;/h3,5-6,8-11,14-19,22-29,44-45,47,60,64,81H,4,7,12-13,20-21,30-43,46,48-50H2,1-2H3,(H,82,89)(H,93,94);3*1H/t64-,71-;;;/m0.../s1.

What are the key properties of [1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?

[1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride has a molecular weight of 1442.88 g/mol, XLogP of 14.44, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5R)-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]butanoylamino]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride is sourced from PubChem (CID 140578231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).