[(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate

C21H27N3O5S — CID 134579991

About [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate

[(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 134579991) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
• PubChem CID: 134579991
• Molecular Formula: C21H27N3O5S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.17
• IUPAC Name: [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(O)NCc1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C21H27N3O5S/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(27)18-8-17(26)10-24(18)21(28)13(2)29-14(3)25/h4-7,11,13,17-18,20,22,26-27H,8-10H2,1-3H3/t13-,17+,18-,20?/m0/s1
• InChIKey: HVNIPBZFSTVMGP-QXVOPTETSA-N
• XLogP: 1.44
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	1.44
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 [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate (CID 134579991) is [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(O)NCc1ccc(-c2scnc2C)cc1.

What is the InChIKey of [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?

The InChIKey is HVNIPBZFSTVMGP-QXVOPTETSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(27)18-8-17(26)10-24(18)21(28)13(2)29-14(3)25/h4-7,11,13,17-18,20,22,26-27H,8-10H2,1-3H3/t13-,17+,18-,20?/m0/s1.

What are the key properties of [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?

[(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 433.53 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 134579991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).