benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C36H39F2N3O7 — CID 90663246

About benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90663246) has the molecular formula C36H39F2N3O7 and a molecular weight of 663.72 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 90663246
• Molecular Formula: C36H39F2N3O7
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.28
• IUPAC Name: benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C36H39F2N3O7/c1-23(2)19-29(40-34(44)30-17-10-18-41(30)36(46)48-21-25-13-7-4-8-14-25)33(43)39-28(20-24-11-5-3-6-12-24)31(42)22-47-35(45)32-26(37)15-9-16-27(32)38/h3-9,11-16,23,28-30H,10,17-22H2,1-2H3,(H,39,43)(H,40,44)/t28-,29-,30-/m0/s1
• InChIKey: XYJLVFZJCQLUAJ-DTXPUJKBSA-N
• XLogP: 4.75
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 90663246) is benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(F)cccc1F.

What is the InChIKey of benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is XYJLVFZJCQLUAJ-DTXPUJKBSA-N. The full InChI is InChI=1S/C36H39F2N3O7/c1-23(2)19-29(40-34(44)30-17-10-18-41(30)36(46)48-21-25-13-7-4-8-14-25)33(43)39-28(20-24-11-5-3-6-12-24)31(42)22-47-35(45)32-26(37)15-9-16-27(32)38/h3-9,11-16,23,28-30H,10,17-22H2,1-2H3,(H,39,43)(H,40,44)/t28-,29-,30-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 663.72 g/mol, XLogP of 4.75, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90663246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).