benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C66H74F6N10O10 — CID 157238082

About benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 157238082) has the molecular formula C66H74F6N10O10 and a molecular weight of 1281.37 g/mol. Its IUPAC name is benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 157238082
• Molecular Formula: C66H74F6N10O10
• Molecular Weight: 1281.37 g/mol
• Exact Mass: 1280.55
• IUPAC Name: benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC(C)(c1cc(-c2ccccc2)no1)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)NCC(F)(F)F)C1.CC(C)(c1cc(-c2ccccc2)no1)N1CCN(C[C@@H](O)C[C@@H](Cc2cccnc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C39H45F3N6O6.C27H29F3N4O4/c1-38(2,34-19-30(46-54-34)26-10-4-3-5-11-26)48-16-15-47(31(22-48)37(52)44-24-39(40,41)42)21-28(49)18-27(17-25-9-8-14-43-20-25)36(51)45-35-29-12-6-7-13-33(29)53-23-32(35)50;1-26(2,23-15-21(32-38-23)20-11-7-4-8-12-20)33-13-14-34(22(16-33)24(35)31-18-27(28,29)30)25(36)37-17-19-9-5-3-6-10-19/h3-14,19-20,27-28,31-32,35,49-50H,15-18,21-24H2,1-2H3,(H,44,52)(H,45,51);3-12,15,22H,13-14,16-18H2,1-2H3,(H,31,35)/t27-,28+,31+,32-,35+;22-/m10/s1
• InChIKey: AUWNVZQXCRVRIW-NHGUDNMYSA-N
• XLogP: 8.44
• TPSA: 241.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.37
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 157238082) is benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1cc(-c2ccccc2)no1)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)NCC(F)(F)F)C1.CC(C)(c1cc(-c2ccccc2)no1)N1CCN(C[C@@H](O)C[C@@H](Cc2cccnc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.

What is the InChIKey of benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is AUWNVZQXCRVRIW-NHGUDNMYSA-N. The full InChI is InChI=1S/C39H45F3N6O6.C27H29F3N4O4/c1-38(2,34-19-30(46-54-34)26-10-4-3-5-11-26)48-16-15-47(31(22-48)37(52)44-24-39(40,41)42)21-28(49)18-27(17-25-9-8-14-43-20-25)36(51)45-35-29-12-6-7-13-33(29)53-23-32(35)50;1-26(2,23-15-21(32-38-23)20-11-7-4-8-12-20)33-13-14-34(22(16-33)24(35)31-18-27(28,29)30)25(36)37-17-19-9-5-3-6-10-19/h3-14,19-20,27-28,31-32,35,49-50H,15-18,21-24H2,1-2H3,(H,44,52)(H,45,51);3-12,15,22H,13-14,16-18H2,1-2H3,(H,31,35)/t27-,28+,31+,32-,35+;22-/m10/s1.

What are the key properties of benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 1281.37 g/mol, XLogP of 8.44, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 157238082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).