4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C31H44N4O4S — CID 163296212

About 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163296212) has the molecular formula C31H44N4O4S and a molecular weight of 568.78 g/mol. Its IUPAC name is 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163296212
• Molecular Formula: C31H44N4O4S
• Molecular Weight: 568.78 g/mol
• Exact Mass: 568.31
• IUPAC Name: 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCC(CC)C1(C(=O)NC(CC(C)C)C(=O)N2CC(O)CC2C(=O)NCc2ccc(-c3scnc3C)cc2)CC1
• InChI: InChI=1S/C31H44N4O4S/c1-6-23(7-2)31(12-13-31)30(39)34-25(14-19(3)4)29(38)35-17-24(36)15-26(35)28(37)32-16-21-8-10-22(11-9-21)27-20(5)33-18-40-27/h8-11,18-19,23-26,36H,6-7,12-17H2,1-5H3,(H,32,37)(H,34,39)
• InChIKey: LHXBBJLOFFTMMA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.78
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163296212) is 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCC(CC)C1(C(=O)NC(CC(C)C)C(=O)N2CC(O)CC2C(=O)NCc2ccc(-c3scnc3C)cc2)CC1.

What is the InChIKey of 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is LHXBBJLOFFTMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4S/c1-6-23(7-2)31(12-13-31)30(39)34-25(14-19(3)4)29(38)35-17-24(36)15-26(35)28(37)32-16-21-8-10-22(11-9-21)27-20(5)33-18-40-27/h8-11,18-19,23-26,36H,6-7,12-17H2,1-5H3,(H,32,37)(H,34,39).

What are the key properties of 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 568.78 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[4-methyl-2-[(1-pentan-3-ylcyclopropanecarbonyl)amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163296212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).