[1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C76H89F7N8O8 — CID 87099491

About [1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 87099491) has the molecular formula C76H89F7N8O8 and a molecular weight of 1375.58 g/mol. Its IUPAC name is [1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 87099491
• Molecular Formula: C76H89F7N8O8
• Molecular Weight: 1375.58 g/mol
• Exact Mass: 1374.67
• IUPAC Name: [1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCCCCC(=O)N(C)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1ccccc1C(=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/C76H89F7N8O8/c1-85(36-16-6-9-26-68(92)87(3)44-45-89-39-31-62(32-40-89)99-72(96)84-66-25-15-13-22-63(66)54-18-7-5-8-19-54)50-56-21-10-12-23-64(56)71(95)88(4)38-17-37-86(2)69(93)51-97-67-48-55-20-11-14-24-65(55)73(67)33-41-90(42-34-73)43-35-74(58-27-29-61(77)30-28-58)52-91(53-98-74)70(94)57-46-59(75(78,79)80)49-60(47-57)76(81,82)83/h5,7-8,10-15,18-25,27-30,46-47,49,62,67H,6,9,16-17,26,31-45,48,50-53H2,1-4H3,(H,84,96)/t67-,74-/m0/s1
• InChIKey: CSPONVREGGMARE-UPYPOHCKSA-N
• XLogP: 13.01
• TPSA: 147.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.58
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	1
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-[(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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 87099491) is [1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCC(=O)N(C)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1ccccc1C(=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-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is CSPONVREGGMARE-UPYPOHCKSA-N. The full InChI is InChI=1S/C76H89F7N8O8/c1-85(36-16-6-9-26-68(92)87(3)44-45-89-39-31-62(32-40-89)99-72(96)84-66-25-15-13-22-63(66)54-18-7-5-8-19-54)50-56-21-10-12-23-64(56)71(95)88(4)38-17-37-86(2)69(93)51-97-67-48-55-20-11-14-24-65(55)73(67)33-41-90(42-34-73)43-35-74(58-27-29-61(77)30-28-58)52-91(53-98-74)70(94)57-46-59(75(78,79)80)49-60(47-57)76(81,82)83/h5,7-8,10-15,18-25,27-30,46-47,49,62,67H,6,9,16-17,26,31-45,48,50-53H2,1-4H3,(H,84,96)/t67-,74-/m0/s1.

What are the key properties of [1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[6-[[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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 1375.58 g/mol, XLogP of 13.01, 27 rotatable bonds, 1 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-[(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-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 87099491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).