tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate

C25H34N4O4S — CID 163662099

About tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate

tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate (PubChem CID 163662099) has the molecular formula C25H34N4O4S and a molecular weight of 488.64 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate
• PubChem CID: 163662099
• Molecular Formula: C25H34N4O4S
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.23
• IUPAC Name: tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate
• SMILES: Cc1nc(NC(=O)N2CCC[C@H]2C(=[18O])CC(=O)OC(C)(C)C)sc1-c1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C25H34N4O4S/c1-15-21(16-10-11-26-19(13-16)24(2,3)4)34-22(27-15)28-23(32)29-12-8-9-17(29)18(30)14-20(31)33-25(5,6)7/h10-11,13,17H,8-9,12,14H2,1-7H3,(H,27,28,32)/t17-/m0/s1/i30+2
• InChIKey: IVGUKXUUCXVTQY-RITHPDJFSA-N
• XLogP: 5.11
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate?

The IUPAC name of tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate (CID 163662099) is tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate.

What is the SMILES notation for tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate?

The canonical SMILES for tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate is Cc1nc(NC(=O)N2CCC[C@H]2C(=[18O])CC(=O)OC(C)(C)C)sc1-c1ccnc(C(C)(C)C)c1.

What is the InChIKey of tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate?

The InChIKey is IVGUKXUUCXVTQY-RITHPDJFSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-15-21(16-10-11-26-19(13-16)24(2,3)4)34-22(27-15)28-23(32)29-12-8-9-17(29)18(30)14-20(31)33-25(5,6)7/h10-11,13,17H,8-9,12,14H2,1-7H3,(H,27,28,32)/t17-/m0/s1/i30+2.

What are the key properties of tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate?

tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate has a molecular weight of 488.64 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate is sourced from PubChem (CID 163662099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).