7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid

C29H42N4O5S — CID 139034104

About 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid

7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid (PubChem CID 139034104) has the molecular formula C29H42N4O5S and a molecular weight of 558.75 g/mol. Its IUPAC name is 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid.

Molecular Properties

• Compound Name: 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid
• PubChem CID: 139034104
• Molecular Formula: C29H42N4O5S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.29
• IUPAC Name: 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NCCCCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C29H42N4O5S/c1-19-25(39-18-32-19)21-12-10-20(11-13-21)16-31-27(37)23-15-22(34)17-33(23)28(38)26(29(2,3)4)30-14-8-6-5-7-9-24(35)36/h10-13,18,22-23,26,30,34H,5-9,14-17H2,1-4H3,(H,31,37)(H,35,36)
• InChIKey: SCVBFBWIXTXYQE-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid?

The IUPAC name of 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid (CID 139034104) is 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid.

What is the SMILES notation for 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid?

The canonical SMILES for 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NCCCCCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid?

The InChIKey is SCVBFBWIXTXYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O5S/c1-19-25(39-18-32-19)21-12-10-20(11-13-21)16-31-27(37)23-15-22(34)17-33(23)28(38)26(29(2,3)4)30-14-8-6-5-7-9-24(35)36/h10-13,18,22-23,26,30,34H,5-9,14-17H2,1-4H3,(H,31,37)(H,35,36).

What are the key properties of 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid?

7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid has a molecular weight of 558.75 g/mol, XLogP of 3.74, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid is sourced from PubChem (CID 139034104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).