[1-[2-[6-[4-[4-[[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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

C75H87F7N8O8 — CID 173019065

About [1-[2-[6-[4-[4-[[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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

[1-[2-[6-[4-[4-[[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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (PubChem CID 173019065) has the molecular formula C75H87F7N8O8 and a molecular weight of 1361.55 g/mol. Its IUPAC name is [1-[2-[6-[4-[4-[[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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[6-[4-[4-[[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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
• PubChem CID: 173019065
• Molecular Formula: C75H87F7N8O8
• Molecular Weight: 1361.55 g/mol
• Exact Mass: 1360.65
• IUPAC Name: [1-[2-[6-[4-[4-[[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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
• SMILES: CN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)N(C)CCCCN(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
• InChI: InChI=1S/C75H87F7N8O8/c1-84(37-14-15-38-86(3)69(93)54-23-29-61(30-24-54)83-36-13-5-8-22-67(91)85(2)44-45-87-39-31-62(32-40-87)90(71(95)96)65-21-12-10-19-63(65)53-16-6-4-7-17-53)68(92)50-97-66-48-55-18-9-11-20-64(55)72(66)33-41-88(42-34-72)43-35-73(57-25-27-60(76)28-26-57)51-89(52-98-73)70(94)56-46-58(74(77,78)79)49-59(47-56)75(80,81)82/h4,6-7,9-12,16-21,23-30,46-47,49,62,66,83H,5,8,13-15,22,31-45,48,50-52H2,1-3H3,(H,95,96)/t66-,73+/m0/s1
• InChIKey: ZOHTYDWQVNTJCG-ABBRIORGSA-N
• XLogP: 13.31
• TPSA: 158.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.55
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	2
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-[(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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?

The IUPAC name of [1-[2-[6-[4-[4-[[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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (CID 173019065) is [1-[2-[6-[4-[4-[[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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.

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

The canonical SMILES for [1-[2-[6-[4-[4-[[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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is CN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)N(C)CCCCN(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.

What is the InChIKey of [1-[2-[6-[4-[4-[[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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?

The InChIKey is ZOHTYDWQVNTJCG-ABBRIORGSA-N. The full InChI is InChI=1S/C75H87F7N8O8/c1-84(37-14-15-38-86(3)69(93)54-23-29-61(30-24-54)83-36-13-5-8-22-67(91)85(2)44-45-87-39-31-62(32-40-87)90(71(95)96)65-21-12-10-19-63(65)53-16-6-4-7-17-53)68(92)50-97-66-48-55-18-9-11-20-64(55)72(66)33-41-88(42-34-72)43-35-73(57-25-27-60(76)28-26-57)51-89(52-98-73)70(94)56-46-58(74(77,78)79)49-59(47-56)75(80,81)82/h4,6-7,9-12,16-21,23-30,46-47,49,62,66,83H,5,8,13-15,22,31-45,48,50-52H2,1-3H3,(H,95,96)/t66-,73+/m0/s1.

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

[1-[2-[6-[4-[4-[[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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid has a molecular weight of 1361.55 g/mol, XLogP of 13.31, 27 rotatable bonds, 2 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-[(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]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 173019065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).