(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C40H45F5N6O6 — CID 20598961

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 20598961) has the molecular formula C40H45F5N6O6 and a molecular weight of 800.83 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 20598961
• Molecular Formula: C40H45F5N6O6
• Molecular Weight: 800.83 g/mol
• Exact Mass: 800.33
• IUPAC Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC(C)(c1ncc(-c2cncc(C(F)F)c2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C40H45F5N6O6/c1-39(2,38-47-19-33(57-38)26-15-27(35(41)42)18-46-17-26)51-13-12-50(30(21-51)37(55)48-23-40(43,44)45)20-28(52)16-25(14-24-8-4-3-5-9-24)36(54)49-34-29-10-6-7-11-32(29)56-22-31(34)53/h3-11,15,17-19,25,28,30-31,34-35,52-53H,12-14,16,20-23H2,1-2H3,(H,48,55)(H,49,54)/t25-,28+,30+,31-,34+/m1/s1
• InChIKey: AFTZDPQDZQJSIF-OBZUUKCFSA-N
• XLogP: 4.79
• TPSA: 153.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.83
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 20598961) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1ncc(-c2cncc(C(F)F)c2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.

What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is AFTZDPQDZQJSIF-OBZUUKCFSA-N. The full InChI is InChI=1S/C40H45F5N6O6/c1-39(2,38-47-19-33(57-38)26-15-27(35(41)42)18-46-17-26)51-13-12-50(30(21-51)37(55)48-23-40(43,44)45)20-28(52)16-25(14-24-8-4-3-5-9-24)36(54)49-34-29-10-6-7-11-32(29)56-22-31(34)53/h3-11,15,17-19,25,28,30-31,34-35,52-53H,12-14,16,20-23H2,1-2H3,(H,48,55)(H,49,54)/t25-,28+,30+,31-,34+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 800.83 g/mol, XLogP of 4.79, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 20598961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).