(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C52H67F2NO9 — CID 157097192

About (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 157097192) has the molecular formula C52H67F2NO9 and a molecular weight of 888.10 g/mol. Its IUPAC name is (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 157097192
• Molecular Formula: C52H67F2NO9
• Molecular Weight: 888.10 g/mol
• Exact Mass: 887.48
• IUPAC Name: (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: C[C@@H]1OC(=O)[C@@H](C)CCO[C@H](CCc2ccccc2)[C@H]1Cc1ccc(F)cc1.C[C@H](O)[C@H](Cc1ccc(F)cc1)[C@@H](CCc1ccccc1)OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H38FNO6.C24H29FO3/c1-19(31)23(18-21-10-13-22(29)14-11-21)25(15-12-20-8-6-5-7-9-20)35-17-16-24(26(32)33)30-27(34)36-28(2,3)4;1-17-14-15-27-23(13-10-19-6-4-3-5-7-19)22(18(2)28-24(17)26)16-20-8-11-21(25)12-9-20/h5-11,13-14,19,23-25,31H,12,15-18H2,1-4H3,(H,30,34)(H,32,33);3-9,11-12,17-18,22-23H,10,13-16H2,1-2H3/t19-,23-,24-,25+;17-,18-,22-,23+/m00/s1
• InChIKey: AFISQGBIDTYDEF-DDXUHFDSSA-N
• XLogP: 9.73
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.10
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 157097192) is (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C[C@@H]1OC(=O)[C@@H](C)CCO[C@H](CCc2ccccc2)[C@H]1Cc1ccc(F)cc1.C[C@H](O)[C@H](Cc1ccc(F)cc1)[C@@H](CCc1ccccc1)OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is AFISQGBIDTYDEF-DDXUHFDSSA-N. The full InChI is InChI=1S/C28H38FNO6.C24H29FO3/c1-19(31)23(18-21-10-13-22(29)14-11-21)25(15-12-20-8-6-5-7-9-20)35-17-16-24(26(32)33)30-27(34)36-28(2,3)4;1-17-14-15-27-23(13-10-19-6-4-3-5-7-19)22(18(2)28-24(17)26)16-20-8-11-21(25)12-9-20/h5-11,13-14,19,23-25,31H,12,15-18H2,1-4H3,(H,30,34)(H,32,33);3-9,11-12,17-18,22-23H,10,13-16H2,1-2H3/t19-,23-,24-,25+;17-,18-,22-,23+/m00/s1.

What are the key properties of (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 888.10 g/mol, XLogP of 9.73, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 157097192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).