(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C24H31N5O3 — CID 177281875

About (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 177281875) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 177281875
• Molecular Formula: C24H31N5O3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.24
• IUPAC Name: (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C(C)C)nn2)cc1
• InChI: InChI=1S/C24H31N5O3/c1-6-17-7-9-18(10-8-17)12-25-23(31)21-11-19(30)13-28(21)24(32)22(16(4)5)29-14-20(15(2)3)26-27-29/h1,7-10,14-16,19,21-22,30H,11-13H2,2-5H3,(H,25,31)/t19-,21+,22+/m1/s1
• InChIKey: NZHYPMLMQPMFNF-HJNYFJLDSA-N
• XLogP: 1.86
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 177281875) is (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C(C)C)nn2)cc1.

What is the InChIKey of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is NZHYPMLMQPMFNF-HJNYFJLDSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-6-17-7-9-18(10-8-17)12-25-23(31)21-11-19(30)13-28(21)24(32)22(16(4)5)29-14-20(15(2)3)26-27-29/h1,7-10,14-16,19,21-22,30H,11-13H2,2-5H3,(H,25,31)/t19-,21+,22+/m1/s1.

What are the key properties of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177281875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).