[2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane

C32H49N5O6S — CID 145262163

About [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane

[2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane (PubChem CID 145262163) has the molecular formula C32H49N5O6S and a molecular weight of 631.84 g/mol. Its IUPAC name is [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane.

Molecular Properties

• Compound Name: [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane
• PubChem CID: 145262163
• Molecular Formula: C32H49N5O6S
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.34
• IUPAC Name: [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane
• SMILES: CC.CC(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(COC(=O)C(N)C(C)C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C30H43N5O6S.C2H6/c1-16(2)24(31)29(40)41-14-22(19-8-10-20(11-9-19)25-17(3)32-15-42-25)34-27(38)23-12-21(37)13-35(23)28(39)26(30(5,6)7)33-18(4)36;1-2/h8-11,15-16,21-24,26,37H,12-14,31H2,1-7H3,(H,33,36)(H,34,38);1-2H3
• InChIKey: MONVHMNFFWVKJG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 163.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane?

The IUPAC name of [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane (CID 145262163) is [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane.

What is the SMILES notation for [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane?

The canonical SMILES for [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane is CC.CC(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(COC(=O)C(N)C(C)C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane?

The InChIKey is MONVHMNFFWVKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O6S.C2H6/c1-16(2)24(31)29(40)41-14-22(19-8-10-20(11-9-19)25-17(3)32-15-42-25)34-27(38)23-12-21(37)13-35(23)28(39)26(30(5,6)7)33-18(4)36;1-2/h8-11,15-16,21-24,26,37H,12-14,31H2,1-7H3,(H,33,36)(H,34,38);1-2H3.

What are the key properties of [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane?

[2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane has a molecular weight of 631.84 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane is sourced from PubChem (CID 145262163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).