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

C26H32N4O5 — CID 177375014

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

(2S,4R)-1-(2-acetamido-2-methylpropanoyl)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177375014) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S,4R)-1-(2-acetamido-2-methylpropanoyl)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-(2-acetamido-2-methylpropanoyl)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 177375014
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: (2S,4R)-1-(2-acetamido-2-methylpropanoyl)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
• InChI: InChI=1S/C26H32N4O5/c1-16(31)29-26(2,3)25(35)30-15-20(32)14-22(30)24(34)28-21(23(27)33)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20-22,32H,13-15H2,1-3H3,(H2,27,33)(H,28,34)(H,29,31)/t20-,21-,22+/m1/s1
• InChIKey: ZTSZUSXRDOMXDM-VSKRKVRLSA-N
• XLogP: 0.74
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-(2-acetamido-2-methylpropanoyl)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 177375014) is (2S,4R)-1-(2-acetamido-2-methylpropanoyl)-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-(2-acetamido-2-methylpropanoyl)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

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

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

The InChIKey is ZTSZUSXRDOMXDM-VSKRKVRLSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-16(31)29-26(2,3)25(35)30-15-20(32)14-22(30)24(34)28-21(23(27)33)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20-22,32H,13-15H2,1-3H3,(H2,27,33)(H,28,34)(H,29,31)/t20-,21-,22+/m1/s1.

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

(2S,4R)-1-(2-acetamido-2-methylpropanoyl)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(2-acetamido-2-methylpropanoyl)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177375014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).