[1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

C75H86ClF7N8O9 — CID 87153619

About [1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

[1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (PubChem CID 87153619) has the molecular formula C75H86ClF7N8O9 and a molecular weight of 1412.00 g/mol. Its IUPAC name is [1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
• PubChem CID: 87153619
• Molecular Formula: C75H86ClF7N8O9
• Molecular Weight: 1412.00 g/mol
• Exact Mass: 1410.61
• IUPAC Name: [1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
• SMILES: COc1cc(NCCCCCC(=O)N(C)CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)c(Cl)cc1C(=O)N(C)CCCN(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/C75H86ClF7N8O9/c1-85(33-15-34-87(3)70(95)60-46-62(76)63(47-65(60)98-4)84-32-14-6-9-22-67(92)86(2)40-41-88-35-27-58(28-36-88)91(71(96)97)64-21-13-11-19-59(64)51-16-7-5-8-17-51)68(93)48-99-66-44-52-18-10-12-20-61(52)72(66)29-37-89(38-30-72)39-31-73(54-23-25-57(77)26-24-54)49-90(50-100-73)69(94)53-42-55(74(78,79)80)45-56(43-53)75(81,82)83/h5,7-8,10-13,16-21,23-26,42-43,45-47,58,66,84H,6,9,14-15,22,27-41,44,48-50H2,1-4H3,(H,96,97)/t66-,73+/m0/s1
• InChIKey: KYVOYZUGIVZLHG-ABBRIORGSA-N
• XLogP: 13.58
• TPSA: 167.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.00
LogP ≤ 5	13.58
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-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?

The IUPAC name of [1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (CID 87153619) is [1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.

What is the SMILES notation for [1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?

The canonical SMILES for [1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is COc1cc(NCCCCCC(=O)N(C)CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)c(Cl)cc1C(=O)N(C)CCCN(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-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?

The InChIKey is KYVOYZUGIVZLHG-ABBRIORGSA-N. The full InChI is InChI=1S/C75H86ClF7N8O9/c1-85(33-15-34-87(3)70(95)60-46-62(76)63(47-65(60)98-4)84-32-14-6-9-22-67(92)86(2)40-41-88-35-27-58(28-36-88)91(71(96)97)64-21-13-11-19-59(64)51-16-7-5-8-17-51)68(93)48-99-66-44-52-18-10-12-20-61(52)72(66)29-37-89(38-30-72)39-31-73(54-23-25-57(77)26-24-54)49-90(50-100-73)69(94)53-42-55(74(78,79)80)45-56(43-53)75(81,82)83/h5,7-8,10-13,16-21,23-26,42-43,45-47,58,66,84H,6,9,14-15,22,27-41,44,48-50H2,1-4H3,(H,96,97)/t66-,73+/m0/s1.

What are the key properties of [1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?

[1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid has a molecular weight of 1412.00 g/mol, XLogP of 13.58, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[4-[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-methylcarbamoyl]-2-chloro-5-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 87153619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).