2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

C29H41N5O4S — CID 135174790

About 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 135174790) has the molecular formula C29H41N5O4S and a molecular weight of 555.75 g/mol. Its IUPAC name is 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 135174790
• Molecular Formula: C29H41N5O4S
• Molecular Weight: 555.75 g/mol
• Exact Mass: 555.29
• IUPAC Name: 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(NC(O)C1CC(O)CN1C(=O)C(C(C)C)n1cc(C(C)(C)C)cn1)c1ccc(-c2scnc2CO)cc1
• InChI: InChI=1S/C29H41N5O4S/c1-17(2)25(34-13-21(12-31-34)29(4,5)6)28(38)33-14-22(36)11-24(33)27(37)32-18(3)19-7-9-20(10-8-19)26-23(15-35)30-16-39-26/h7-10,12-13,16-18,22,24-25,27,32,35-37H,11,14-15H2,1-6H3
• InChIKey: YXGHKESAOJGOPN-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 123.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 135174790) is 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(NC(O)C1CC(O)CN1C(=O)C(C(C)C)n1cc(C(C)(C)C)cn1)c1ccc(-c2scnc2CO)cc1.

What is the InChIKey of 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is YXGHKESAOJGOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4S/c1-17(2)25(34-13-21(12-31-34)29(4,5)6)28(38)33-14-22(36)11-24(33)27(37)32-18(3)19-7-9-20(10-8-19)26-23(15-35)30-16-39-26/h7-10,12-13,16-18,22,24-25,27,32,35-37H,11,14-15H2,1-6H3.

What are the key properties of 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 555.75 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[hydroxy-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 135174790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).