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

C25H35N5O4S — CID 167523928

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

1-[2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167523928) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 1-[2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167523928
• Molecular Formula: C25H35N5O4S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-[2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)CCCN)C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cncs2)cc1
• InChI: InChI=1S/C25H35N5O4S/c1-25(2,3)22(29-21(32)5-4-10-26)24(34)30-14-18(31)11-19(30)23(33)28-12-16-6-8-17(9-7-16)20-13-27-15-35-20/h6-9,13,15,18-19,22,31H,4-5,10-12,14,26H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: MPHHKADRLFXIMQ-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 137.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167523928) is 1-[2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)C(NC(=O)CCCN)C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cncs2)cc1.

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

The InChIKey is MPHHKADRLFXIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-25(2,3)22(29-21(32)5-4-10-26)24(34)30-14-18(31)11-19(30)23(33)28-12-16-6-8-17(9-7-16)20-13-27-15-35-20/h6-9,13,15,18-19,22,31H,4-5,10-12,14,26H2,1-3H3,(H,28,33)(H,29,32).

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

1-[2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 1.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167523928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).