(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide

C22H32N4O4 — CID 70045926

About (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70045926) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 70045926
• Molecular Formula: C22H32N4O4
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.24
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC(CO)(c1nc2ccccc2o1)C(C)C
• InChI: InChI=1S/C22H32N4O4/c1-13(2)18(23)20(29)26-11-7-9-16(26)19(28)25-22(12-27,14(3)4)21-24-15-8-5-6-10-17(15)30-21/h5-6,8,10,13-14,16,18,27H,7,9,11-12,23H2,1-4H3,(H,25,28)/t16-,18-,22?/m0/s1
• InChIKey: SDIXIVYMSXCCED-XJKSGNHDSA-N
• XLogP: 1.76
• TPSA: 121.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide (CID 70045926) is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC(CO)(c1nc2ccccc2o1)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is SDIXIVYMSXCCED-XJKSGNHDSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-13(2)18(23)20(29)26-11-7-9-16(26)19(28)25-22(12-27,14(3)4)21-24-15-8-5-6-10-17(15)30-21/h5-6,8,10,13-14,16,18,27H,7,9,11-12,23H2,1-4H3,(H,25,28)/t16-,18-,22?/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70045926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).