1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C26H35ClN4O5S — CID 175545828

About 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 175545828) has the molecular formula C26H35ClN4O5S and a molecular weight of 551.11 g/mol. Its IUPAC name is 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 175545828
• Molecular Formula: C26H35ClN4O5S
• Molecular Weight: 551.11 g/mol
• Exact Mass: 550.20
• IUPAC Name: 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCl)C(C)(C)C
• InChI: InChI=1S/C26H35ClN4O5S/c1-15-22(37-14-29-15)17-6-7-18(21(10-17)36-9-8-27)12-28-24(34)20-11-19(33)13-31(20)25(35)23(26(3,4)5)30-16(2)32/h6-7,10,14,19-20,23,33H,8-9,11-13H2,1-5H3,(H,28,34)(H,30,32)/t19?,20?,23-/m1/s1
• InChIKey: OKKSQZMRHAACSC-YABDQXBESA-N
• XLogP: 2.86
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.11
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 175545828) is 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCl)C(C)(C)C.

What is the InChIKey of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is OKKSQZMRHAACSC-YABDQXBESA-N. The full InChI is InChI=1S/C26H35ClN4O5S/c1-15-22(37-14-29-15)17-6-7-18(21(10-17)36-9-8-27)12-28-24(34)20-11-19(33)13-31(20)25(35)23(26(3,4)5)30-16(2)32/h6-7,10,14,19-20,23,33H,8-9,11-13H2,1-5H3,(H,28,34)(H,30,32)/t19?,20?,23-/m1/s1.

What are the key properties of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 551.11 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175545828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).