1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine

C32H52N4O4S — CID 163296223

About 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine

1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine (PubChem CID 163296223) has the molecular formula C32H52N4O4S and a molecular weight of 588.86 g/mol. Its IUPAC name is 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine.

Molecular Properties

• Compound Name: 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine
• PubChem CID: 163296223
• Molecular Formula: C32H52N4O4S
• Molecular Weight: 588.86 g/mol
• Exact Mass: 588.37
• IUPAC Name: 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine
• SMILES: CC(C)C(C)(C)OC(C)(C)NC(C(=O)N1CC(O)CC1C=O)C(C)(C)C.CNCc1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C20H38N2O4.C12H14N2S/c1-13(2)19(6,7)26-20(8,9)21-16(18(3,4)5)17(25)22-11-15(24)10-14(22)12-23;1-9-12(15-8-14-9)11-5-3-10(4-6-11)7-13-2/h12-16,21,24H,10-11H2,1-9H3;3-6,8,13H,7H2,1-2H3
• InChIKey: RNLPBASIEMAYEE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.86
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

The IUPAC name of 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine (CID 163296223) is 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine.

What is the SMILES notation for 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

The canonical SMILES for 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine is CC(C)C(C)(C)OC(C)(C)NC(C(=O)N1CC(O)CC1C=O)C(C)(C)C.CNCc1ccc(-c2scnc2C)cc1.

What is the InChIKey of 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

The InChIKey is RNLPBASIEMAYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O4.C12H14N2S/c1-13(2)19(6,7)26-20(8,9)21-16(18(3,4)5)17(25)22-11-15(24)10-14(22)12-23;1-9-12(15-8-14-9)11-5-3-10(4-6-11)7-13-2/h12-16,21,24H,10-11H2,1-9H3;3-6,8,13H,7H2,1-2H3.

What are the key properties of 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine has a molecular weight of 588.86 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine is sourced from PubChem (CID 163296223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).