N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide

C28H41N3O2S — CID 178004597

About N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide

N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 178004597) has the molecular formula C28H41N3O2S and a molecular weight of 483.72 g/mol. Its IUPAC name is N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 178004597
• Molecular Formula: C28H41N3O2S
• Molecular Weight: 483.72 g/mol
• Exact Mass: 483.29
• IUPAC Name: N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)c1cc(-c2scnc2C)ccc1C(C)NC(=O)C1CCCN1C(=O)[C@@H](C)C(C)(C)C
• InChI: InChI=1S/C28H41N3O2S/c1-9-17(2)23-15-21(25-20(5)29-16-34-25)12-13-22(23)19(4)30-26(32)24-11-10-14-31(24)27(33)18(3)28(6,7)8/h12-13,15-19,24H,9-11,14H2,1-8H3,(H,30,32)/t17?,18-,19?,24?/m1/s1
• InChIKey: CXHJNLMGHRDUEJ-RHDGYYRGSA-N
• XLogP: 6.48
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.72
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide (CID 178004597) is N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide is CCC(C)c1cc(-c2scnc2C)ccc1C(C)NC(=O)C1CCCN1C(=O)[C@@H](C)C(C)(C)C.

What is the InChIKey of N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is CXHJNLMGHRDUEJ-RHDGYYRGSA-N. The full InChI is InChI=1S/C28H41N3O2S/c1-9-17(2)23-15-21(25-20(5)29-16-34-25)12-13-22(23)19(4)30-26(32)24-11-10-14-31(24)27(33)18(3)28(6,7)8/h12-13,15-19,24H,9-11,14H2,1-8H3,(H,30,32)/t17?,18-,19?,24?/m1/s1.

What are the key properties of N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 483.72 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178004597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).