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

C37H44N6O4 — CID 170425275

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

(2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170425275) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170425275
• Molecular Formula: C37H44N6O4
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.34
• IUPAC Name: (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C37H44N6O4/c38-34(45)30(15-22-6-8-27(9-7-22)26-4-2-1-3-5-26)39-35(46)32-16-29(44)20-42(32)36(47)33(43-21-31(40-41-43)28-10-11-28)37-17-23-12-24(18-37)14-25(13-23)19-37/h1-9,21,23-25,28-30,32-33,44H,10-20H2,(H2,38,45)(H,39,46)/t23?,24?,25?,29-,30?,32+,33-,37?/m1/s1
• InChIKey: ZXEYWCUSFNMXDN-OEBNFINNSA-N
• XLogP: 3.75
• TPSA: 143.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 170425275) is (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[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-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C12CC3CC(CC(C3)C1)C2.

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

The InChIKey is ZXEYWCUSFNMXDN-OEBNFINNSA-N. The full InChI is InChI=1S/C37H44N6O4/c38-34(45)30(15-22-6-8-27(9-7-22)26-4-2-1-3-5-26)39-35(46)32-16-29(44)20-42(32)36(47)33(43-21-31(40-41-43)28-10-11-28)37-17-23-12-24(18-37)14-25(13-23)19-37/h1-9,21,23-25,28-30,32-33,44H,10-20H2,(H2,38,45)(H,39,46)/t23?,24?,25?,29-,30?,32+,33-,37?/m1/s1.

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

(2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 636.80 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170425275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).