methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate

C30H38N2O5S — CID 123184179

About methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate

methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate (PubChem CID 123184179) has the molecular formula C30H38N2O5S and a molecular weight of 538.71 g/mol. Its IUPAC name is methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate
• PubChem CID: 123184179
• Molecular Formula: C30H38N2O5S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.25
• IUPAC Name: methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate
• SMILES: CCC(C)c1cc(-c2ncc(-c3cccc4c3CCC4NC(O)(O)CCC(=O)OC)s2)ccc1OC(C)C
• InChI: InChI=1S/C30H38N2O5S/c1-6-19(4)24-16-20(10-13-26(24)37-18(2)3)29-31-17-27(38-29)23-9-7-8-22-21(23)11-12-25(22)32-30(34,35)15-14-28(33)36-5/h7-10,13,16-19,25,32,34-35H,6,11-12,14-15H2,1-5H3
• InChIKey: BGWCVPJQXKRUKJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 100.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate?

The IUPAC name of methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate (CID 123184179) is methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate.

What is the SMILES notation for methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate?

The canonical SMILES for methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate is CCC(C)c1cc(-c2ncc(-c3cccc4c3CCC4NC(O)(O)CCC(=O)OC)s2)ccc1OC(C)C.

What is the InChIKey of methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate?

The InChIKey is BGWCVPJQXKRUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5S/c1-6-19(4)24-16-20(10-13-26(24)37-18(2)3)29-31-17-27(38-29)23-9-7-8-22-21(23)11-12-25(22)32-30(34,35)15-14-28(33)36-5/h7-10,13,16-19,25,32,34-35H,6,11-12,14-15H2,1-5H3.

What are the key properties of methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate?

methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate has a molecular weight of 538.71 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[2-(3-butan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dihydroxybutanoate is sourced from PubChem (CID 123184179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).