(3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C27H40BrN3O3S — CID 142887162

About (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

(3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 142887162) has the molecular formula C27H40BrN3O3S and a molecular weight of 566.61 g/mol. Its IUPAC name is (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 142887162
• Molecular Formula: C27H40BrN3O3S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 565.20
• IUPAC Name: (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: CC(C)C[C@@]1(NOC(C)(C)C)C[C@H](CO)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)c(Br)c1
• InChI: InChI=1S/C27H40BrN3O3S/c1-17(2)14-27(30-34-26(6,7)8)15-19(16-32)22(23-29-11-12-35-23)31(27)24(33)18-9-10-20(21(28)13-18)25(3,4)5/h9-13,17,19,22,30,32H,14-16H2,1-8H3/t19-,22-,27+/m1/s1
• InChIKey: CPRHPZHHWWDQSP-ZHCYEPILSA-N
• XLogP: 6.46
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 142887162) is (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is CC(C)C[C@@]1(NOC(C)(C)C)C[C@H](CO)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)c(Br)c1.

What is the InChIKey of (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is CPRHPZHHWWDQSP-ZHCYEPILSA-N. The full InChI is InChI=1S/C27H40BrN3O3S/c1-17(2)14-27(30-34-26(6,7)8)15-19(16-32)22(23-29-11-12-35-23)31(27)24(33)18-9-10-20(21(28)13-18)25(3,4)5/h9-13,17,19,22,30,32H,14-16H2,1-8H3/t19-,22-,27+/m1/s1.

What are the key properties of (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

(3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 566.61 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromo-4-tert-butylphenyl)-[(2R,4S,5R)-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxyamino]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 142887162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).