(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C42H45F4N7O7 — CID 3012095

About (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 3012095) has the molecular formula C42H45F4N7O7 and a molecular weight of 835.86 g/mol. Its IUPAC name is (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 3012095
• Molecular Formula: C42H45F4N7O7
• Molecular Weight: 835.86 g/mol
• Exact Mass: 835.33
• IUPAC Name: (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C42H45F4N7O7/c1-41(2,40-47-20-34(59-40)25-12-14-28(43)15-13-25)53-17-16-52(31(22-53)38(57)48-24-42(44,45)46)21-29(54)18-27(19-35-50-51-39(60-35)26-8-4-3-5-9-26)37(56)49-36-30-10-6-7-11-33(30)58-23-32(36)55/h3-15,20,27,29,31-32,36,54-55H,16-19,21-24H2,1-2H3,(H,48,57)(H,49,56)/t27-,29-,31-,32+,36-/m0/s1
• InChIKey: DMTQFCDDSYXMJH-RCFHZIHPSA-N
• XLogP: 4.65
• TPSA: 179.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.86
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 3012095) is (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.

What is the InChIKey of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is DMTQFCDDSYXMJH-RCFHZIHPSA-N. The full InChI is InChI=1S/C42H45F4N7O7/c1-41(2,40-47-20-34(59-40)25-12-14-28(43)15-13-25)53-17-16-52(31(22-53)38(57)48-24-42(44,45)46)21-29(54)18-27(19-35-50-51-39(60-35)26-8-4-3-5-9-26)37(56)49-36-30-10-6-7-11-33(30)58-23-32(36)55/h3-15,20,27,29,31-32,36,54-55H,16-19,21-24H2,1-2H3,(H,48,57)(H,49,56)/t27-,29-,31-,32+,36-/m0/s1.

What are the key properties of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 835.86 g/mol, XLogP of 4.65, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 3012095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).