1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C29H43N5O4S — CID 139033994

About 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139033994) has the molecular formula C29H43N5O4S and a molecular weight of 557.76 g/mol. Its IUPAC name is 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139033994
• Molecular Formula: C29H43N5O4S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.30
• IUPAC Name: 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCN)C(C)(C)C)cc1
• InChI: InChI=1S/C29H43N5O4S/c1-19-25(39-18-32-19)21-12-10-20(11-13-21)16-31-27(37)23-15-22(35)17-34(23)28(38)26(29(2,3)4)33-24(36)9-7-5-6-8-14-30/h10-13,18,22-23,26,35H,5-9,14-17,30H2,1-4H3,(H,31,37)(H,33,36)
• InChIKey: MOCAYTDKEHDJAK-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 137.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	3.14
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 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139033994) is 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCN)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MOCAYTDKEHDJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O4S/c1-19-25(39-18-32-19)21-12-10-20(11-13-21)16-31-27(37)23-15-22(35)17-34(23)28(38)26(29(2,3)4)33-24(36)9-7-5-6-8-14-30/h10-13,18,22-23,26,35H,5-9,14-17,30H2,1-4H3,(H,31,37)(H,33,36).

What are the key properties of 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 557.76 g/mol, XLogP of 3.14, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139033994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).