(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide

C23H33N3O4 — CID 170329705

About (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170329705) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170329705
• Molecular Formula: C23H33N3O4
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.25
• IUPAC Name: (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C#Cc1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(N)C(C)(C)C)C(C)(C)O)cc1
• InChI: InChI=1S/C23H33N3O4/c1-7-14-8-10-15(11-9-14)19(23(5,6)30)25-20(28)17-12-16(27)13-26(17)21(29)18(24)22(2,3)4/h1,8-11,16-19,27,30H,12-13,24H2,2-6H3,(H,25,28)/t16-,17+,18?,19-/m1/s1
• InChIKey: PSNVJKZTEGIVSH-ZZJWQFMZSA-N
• XLogP: 0.93
• TPSA: 115.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170329705) is (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide is C#Cc1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(N)C(C)(C)C)C(C)(C)O)cc1.

What is the InChIKey of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is PSNVJKZTEGIVSH-ZZJWQFMZSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-7-14-8-10-15(11-9-14)19(23(5,6)30)25-20(28)17-12-16(27)13-26(17)21(29)18(24)22(2,3)4/h1,8-11,16-19,27,30H,12-13,24H2,2-6H3,(H,25,28)/t16-,17+,18?,19-/m1/s1.

What are the key properties of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 0.93, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170329705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).