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

C40H44F6N6O6 — CID 59108643

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]piperazine-2-carboxamide (PubChem CID 59108643) has the molecular formula C40H44F6N6O6 and a molecular weight of 818.82 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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]piperazine-2-carboxamide
• PubChem CID: 59108643
• Molecular Formula: C40H44F6N6O6
• Molecular Weight: 818.82 g/mol
• Exact Mass: 818.32
• 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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]piperazine-2-carboxamide
• SMILES: CC(C)(c1ncc(-c2cncc(C(F)(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/C40H44F6N6O6/c1-38(2,37-48-19-33(58-37)26-15-27(18-47-17-26)40(44,45)46)52-13-12-51(30(21-52)36(56)49-23-39(41,42)43)20-28(53)16-25(14-24-8-4-3-5-9-24)35(55)50-34-29-10-6-7-11-32(29)57-22-31(34)54/h3-11,15,17-19,25,28,30-31,34,53-54H,12-14,16,20-23H2,1-2H3,(H,49,56)(H,50,55)/t25-,28+,30+,31-,34+/m1/s1
• InChIKey: PRHRPNVYTSCEEE-OBZUUKCFSA-N
• XLogP: 4.88
• TPSA: 153.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.82
LogP ≤ 5	4.88
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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]piperazine-2-carboxamide (CID 59108643) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]piperazine-2-carboxamide is CC(C)(c1ncc(-c2cncc(C(F)(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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]piperazine-2-carboxamide?

The InChIKey is PRHRPNVYTSCEEE-OBZUUKCFSA-N. The full InChI is InChI=1S/C40H44F6N6O6/c1-38(2,37-48-19-33(58-37)26-15-27(18-47-17-26)40(44,45)46)52-13-12-51(30(21-52)36(56)49-23-39(41,42)43)20-28(53)16-25(14-24-8-4-3-5-9-24)35(55)50-34-29-10-6-7-11-32(29)57-22-31(34)54/h3-11,15,17-19,25,28,30-31,34,53-54H,12-14,16,20-23H2,1-2H3,(H,49,56)(H,50,55)/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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]piperazine-2-carboxamide has a molecular weight of 818.82 g/mol, XLogP of 4.88, 13 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]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]piperazine-2-carboxamide is sourced from PubChem (CID 59108643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).