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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate

C75H87F7N8O9 — CID 173006750

About 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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate

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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate (PubChem CID 173006750) has the molecular formula C75H87F7N8O9 and a molecular weight of 1377.55 g/mol. Its IUPAC name is 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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate
• PubChem CID: 173006750
• Molecular Formula: C75H87F7N8O9
• Molecular Weight: 1377.55 g/mol
• Exact Mass: 1376.65
• IUPAC Name: 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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNCc1ccc(NC(=O)OCCCCN(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/C75H87F7N8O9/c1-86(36-13-14-44-96-70(94)84-61-28-22-53(23-29-61)49-83-35-12-4-7-21-67(91)87(2)42-43-88-37-30-62(31-38-88)99-71(95)85-65-20-11-9-18-63(65)54-15-5-3-6-16-54)68(92)50-97-66-47-55-17-8-10-19-64(55)72(66)32-39-89(40-33-72)41-34-73(57-24-26-60(76)27-25-57)51-90(52-98-73)69(93)56-45-58(74(77,78)79)48-59(46-56)75(80,81)82/h3,5-6,8-11,15-20,22-29,45-46,48,62,66,83H,4,7,12-14,21,30-44,47,49-52H2,1-2H3,(H,84,94)(H,85,95)/t66-,73+/m0/s1
• InChIKey: VNUNBKOZSICYHR-ABBRIORGSA-N
• XLogP: 13.53
• TPSA: 174.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.55
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate?

The IUPAC name of 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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate (CID 173006750) is 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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate.

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

The canonical SMILES for 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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNCc1ccc(NC(=O)OCCCCN(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 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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate?

The InChIKey is VNUNBKOZSICYHR-ABBRIORGSA-N. The full InChI is InChI=1S/C75H87F7N8O9/c1-86(36-13-14-44-96-70(94)84-61-28-22-53(23-29-61)49-83-35-12-4-7-21-67(91)87(2)42-43-88-37-30-62(31-38-88)99-71(95)85-65-20-11-9-18-63(65)54-15-5-3-6-16-54)68(92)50-97-66-47-55-17-8-10-19-64(55)72(66)32-39-89(40-33-72)41-34-73(57-24-26-60(76)27-25-57)51-90(52-98-73)69(93)56-45-58(74(77,78)79)48-59(46-56)75(80,81)82/h3,5-6,8-11,15-20,22-29,45-46,48,62,66,83H,4,7,12-14,21,30-44,47,49-52H2,1-2H3,(H,84,94)(H,85,95)/t66-,73+/m0/s1.

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

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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate has a molecular weight of 1377.55 g/mol, XLogP of 13.53, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 N-[4-[[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 173006750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).