[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate

C45H43N5O9 — CID 58533074

About [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate

[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 58533074) has the molecular formula C45H43N5O9 and a molecular weight of 797.87 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
• PubChem CID: 58533074
• Molecular Formula: C45H43N5O9
• Molecular Weight: 797.87 g/mol
• Exact Mass: 797.31
• IUPAC Name: [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
• SMILES: CC(=O)O[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](OC(C)=O)c4ccccc4)cc3)o2)cc1)c1ccccc1
• InChI: InChI=1S/C45H43N5O9/c1-28(51)57-39(31-11-5-3-6-12-31)44(55)49-25-9-15-36(49)41(53)47-34-21-17-30(18-22-34)38-27-46-43(59-38)33-19-23-35(24-20-33)48-42(54)37-16-10-26-50(37)45(56)40(58-29(2)52)32-13-7-4-8-14-32/h3-8,11-14,17-24,27,36-37,39-40H,9-10,15-16,25-26H2,1-2H3,(H,47,53)(H,48,54)/t36-,37-,39+,40+/m0/s1
• InChIKey: LDESYDHCEJGVKM-HTNZGVODSA-N
• XLogP: 6.48
• TPSA: 177.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.87
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?

The IUPAC name of [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate (CID 58533074) is [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate.

What is the SMILES notation for [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?

The canonical SMILES for [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate is CC(=O)O[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](OC(C)=O)c4ccccc4)cc3)o2)cc1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?

The InChIKey is LDESYDHCEJGVKM-HTNZGVODSA-N. The full InChI is InChI=1S/C45H43N5O9/c1-28(51)57-39(31-11-5-3-6-12-31)44(55)49-25-9-15-36(49)41(53)47-34-21-17-30(18-22-34)38-27-46-43(59-38)33-19-23-35(24-20-33)48-42(54)37-16-10-26-50(37)45(56)40(58-29(2)52)32-13-7-4-8-14-32/h3-8,11-14,17-24,27,36-37,39-40H,9-10,15-16,25-26H2,1-2H3,(H,47,53)(H,48,54)/t36-,37-,39+,40+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?

[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 797.87 g/mol, XLogP of 6.48, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 58533074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).