(2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C40H45F3N6O6 — CID 59108785

About (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108785) has the molecular formula C40H45F3N6O6 and a molecular weight of 762.83 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 59108785
• Molecular Formula: C40H45F3N6O6
• Molecular Weight: 762.83 g/mol
• Exact Mass: 762.34
• IUPAC Name: (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC1(C)O[C@@H]2COc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1cncnc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C40H45F3N6O6/c1-39(2)49(36-31-10-6-7-11-34(31)53-23-35(36)55-39)38(52)28(16-26-18-44-25-45-19-26)17-29(50)20-48-15-14-47(22-32(48)37(51)46-24-40(41,42)43)21-30-12-13-33(54-30)27-8-4-3-5-9-27/h3-13,18-19,25,28-29,32,35-36,50H,14-17,20-24H2,1-2H3,(H,46,51)/t28-,29+,32+,35-,36+/m1/s1
• InChIKey: GMENRAQUOOFUEC-IMSDKGMNSA-N
• XLogP: 4.61
• TPSA: 133.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.83
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108785) is (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC1(C)O[C@@H]2COc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1cncnc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F.

What is the InChIKey of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is GMENRAQUOOFUEC-IMSDKGMNSA-N. The full InChI is InChI=1S/C40H45F3N6O6/c1-39(2)49(36-31-10-6-7-11-34(31)53-23-35(36)55-39)38(52)28(16-26-18-44-25-45-19-26)17-29(50)20-48-15-14-47(22-32(48)37(51)46-24-40(41,42)43)21-30-12-13-33(54-30)27-8-4-3-5-9-27/h3-13,18-19,25,28-29,32,35-36,50H,14-17,20-24H2,1-2H3,(H,46,51)/t28-,29+,32+,35-,36+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 762.83 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).