(3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C38H46F2N4O8 — CID 90457830

About (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 90457830) has the molecular formula C38H46F2N4O8 and a molecular weight of 724.80 g/mol. Its IUPAC name is (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 90457830
• Molecular Formula: C38H46F2N4O8
• Molecular Weight: 724.80 g/mol
• Exact Mass: 724.33
• IUPAC Name: (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• SMILES: CC(=O)O[C@@H](C)C(=O)N(C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C38H46F2N4O8/c1-23(51-24(2)45)35(46)44(20-27-19-43(21-30(27)36(47)48)37(49)52-38(3,4)5)33(26-13-15-50-16-14-26)34-41-32(29-17-28(39)11-12-31(29)40)22-42(34)18-25-9-7-6-8-10-25/h6-12,17,22-23,26-27,30,33H,13-16,18-21H2,1-5H3,(H,47,48)/t23-,27-,30+,33?/m0/s1
• InChIKey: KLSXOOWLXXRBDH-XTIZQUBUSA-N
• XLogP: 5.69
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.80
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 90457830) is (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(=O)O[C@@H](C)C(=O)N(C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

What is the InChIKey of (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is KLSXOOWLXXRBDH-XTIZQUBUSA-N. The full InChI is InChI=1S/C38H46F2N4O8/c1-23(51-24(2)45)35(46)44(20-27-19-43(21-30(27)36(47)48)37(49)52-38(3,4)5)33(26-13-15-50-16-14-26)34-41-32(29-17-28(39)11-12-31(29)40)22-42(34)18-25-9-7-6-8-10-25/h6-12,17,22-23,26-27,30,33H,13-16,18-21H2,1-5H3,(H,47,48)/t23-,27-,30+,33?/m0/s1.

What are the key properties of (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

(3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 724.80 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90457830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).