(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C28H36N4O5 — CID 171392544

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 171392544) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 171392544
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)(C)C
• InChI: InChI=1S/C28H36N4O5/c1-17(33)30-24(28(2,3)4)27(37)32-16-21(34)15-23(32)26(36)31-22(25(29)35)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21-24,34H,14-16H2,1-4H3,(H2,29,35)(H,30,33)(H,31,36)/t21-,22-,23+,24-/m1/s1
• InChIKey: OUIVJQKVNBVXQT-JLLPCOHGSA-N
• XLogP: 1.38
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 171392544) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is OUIVJQKVNBVXQT-JLLPCOHGSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-17(33)30-24(28(2,3)4)27(37)32-16-21(34)15-23(32)26(36)31-22(25(29)35)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21-24,34H,14-16H2,1-4H3,(H2,29,35)(H,30,33)(H,31,36)/t21-,22-,23+,24-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 171392544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).