[1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C75H87F7N8O8 — CID 86761909

About [1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 86761909) has the molecular formula C75H87F7N8O8 and a molecular weight of 1361.55 g/mol. Its IUPAC name is [1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 86761909
• Molecular Formula: C75H87F7N8O8
• Molecular Weight: 1361.55 g/mol
• Exact Mass: 1360.65
• IUPAC Name: [1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(CC(=O)N(C)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
• InChI: InChI=1S/C75H87F7N8O8/c1-85(68(92)45-53-22-28-61(29-23-53)83-35-13-5-8-21-67(91)87(3)43-44-88-38-30-62(31-39-88)98-71(95)84-65-20-12-10-18-63(65)54-15-6-4-7-16-54)36-14-37-86(2)69(93)50-96-66-48-55-17-9-11-19-64(55)72(66)32-40-89(41-33-72)42-34-73(57-24-26-60(76)27-25-57)51-90(52-97-73)70(94)56-46-58(74(77,78)79)49-59(47-56)75(80,81)82/h4,6-7,9-12,15-20,22-29,46-47,49,62,66,83H,5,8,13-14,21,30-45,48,50-52H2,1-3H3,(H,84,95)/t66-,73-/m0/s1
• InChIKey: WEBGWTXQBXVBPD-FFVWHFTFSA-N
• XLogP: 12.91
• TPSA: 156.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.55
LogP ≤ 5	12.91
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-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 86761909) is [1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(CC(=O)N(C)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.

What is the InChIKey of [1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

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

What are the key properties of [1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[6-[4-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 1361.55 g/mol, XLogP of 12.91, 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-[2-[3-[[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]propyl-methylamino]-2-oxoethyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 86761909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).