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

C31H42N4O5S — CID 163296175

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

4-hydroxy-1-[4-methyl-2-[[1-(3-methylbutanoyl)cyclopropanecarbonyl]amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163296175) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is 4-hydroxy-1-[4-methyl-2-[[1-(3-methylbutanoyl)cyclopropanecarbonyl]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-(3-methylbutanoyl)cyclopropanecarbonyl]amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163296175
• Molecular Formula: C31H42N4O5S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.29
• IUPAC Name: 4-hydroxy-1-[4-methyl-2-[[1-(3-methylbutanoyl)cyclopropanecarbonyl]amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(CC(C)C)NC(=O)C2(C(=O)CC(C)C)CC2)cc1
• InChI: InChI=1S/C31H42N4O5S/c1-18(2)12-24(34-30(40)31(10-11-31)26(37)13-19(3)4)29(39)35-16-23(36)14-25(35)28(38)32-15-21-6-8-22(9-7-21)27-20(5)33-17-41-27/h6-9,17-19,23-25,36H,10-16H2,1-5H3,(H,32,38)(H,34,40)
• InChIKey: OIQUIDLSEGJEIW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[4-methyl-2-[[1-(3-methylbutanoyl)cyclopropanecarbonyl]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-(3-methylbutanoyl)cyclopropanecarbonyl]amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163296175) is 4-hydroxy-1-[4-methyl-2-[[1-(3-methylbutanoyl)cyclopropanecarbonyl]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-(3-methylbutanoyl)cyclopropanecarbonyl]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-(3-methylbutanoyl)cyclopropanecarbonyl]amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(CC(C)C)NC(=O)C2(C(=O)CC(C)C)CC2)cc1.

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

The InChIKey is OIQUIDLSEGJEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-18(2)12-24(34-30(40)31(10-11-31)26(37)13-19(3)4)29(39)35-16-23(36)14-25(35)28(38)32-15-21-6-8-22(9-7-21)27-20(5)33-17-41-27/h6-9,17-19,23-25,36H,10-16H2,1-5H3,(H,32,38)(H,34,40).

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

4-hydroxy-1-[4-methyl-2-[[1-(3-methylbutanoyl)cyclopropanecarbonyl]amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 582.77 g/mol, XLogP of 3.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[4-methyl-2-[[1-(3-methylbutanoyl)cyclopropanecarbonyl]amino]pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163296175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).