(4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C27H40N2O5S — CID 142887129

About (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

(4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 142887129) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 142887129
• Molecular Formula: C27H40N2O5S
• Molecular Weight: 504.69 g/mol
• Exact Mass: 504.27
• IUPAC Name: (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: COC[C@H]1C[C@@](CC(C)C)(C(O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1ncc(C)s1
• InChI: InChI=1S/C27H40N2O5S/c1-16(2)12-27(25(31)32)13-19(15-33-7)22(23-28-14-17(3)35-23)29(27)24(30)18-9-10-20(26(4,5)6)21(11-18)34-8/h9-11,14,16,19,22,25,31-32H,12-13,15H2,1-8H3/t19-,22-,27+/m1/s1
• InChIKey: HHPWSPLOHRBLPX-ZHCYEPILSA-N
• XLogP: 4.70
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 142887129) is (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is COC[C@H]1C[C@@](CC(C)C)(C(O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1ncc(C)s1.

What is the InChIKey of (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is HHPWSPLOHRBLPX-ZHCYEPILSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-16(2)12-27(25(31)32)13-19(15-33-7)22(23-28-14-17(3)35-23)29(27)24(30)18-9-10-20(26(4,5)6)21(11-18)34-8/h9-11,14,16,19,22,25,31-32H,12-13,15H2,1-8H3/t19-,22-,27+/m1/s1.

What are the key properties of (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

(4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 504.69 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butyl-3-methoxyphenyl)-[(2S,4S,5R)-2-(dihydroxymethyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 142887129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).