tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate

C32H37N3O6S — CID 23835328

About tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate

tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate (PubChem CID 23835328) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
• PubChem CID: 23835328
• Molecular Formula: C32H37N3O6S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.24
• IUPAC Name: tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
• SMILES: Cc1nc(CN2Cc3ccccc3[C@H]3OC(c4ccc(OCCCO)cc4)=N[C@@]3(CCC(=O)OC(C)(C)C)C2=O)cs1
• InChI: InChI=1S/C32H37N3O6S/c1-21-33-24(20-42-21)19-35-18-23-8-5-6-9-26(23)28-32(30(35)38,15-14-27(37)41-31(2,3)4)34-29(40-28)22-10-12-25(13-11-22)39-17-7-16-36/h5-6,8-13,20,28,36H,7,14-19H2,1-4H3/t28-,32-/m1/s1
• InChIKey: SRSYDQKJGTUAAQ-AKGWNBJDSA-N
• XLogP: 5.13
• TPSA: 110.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate?

The IUPAC name of tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate (CID 23835328) is tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate is Cc1nc(CN2Cc3ccccc3[C@H]3OC(c4ccc(OCCCO)cc4)=N[C@@]3(CCC(=O)OC(C)(C)C)C2=O)cs1.

What is the InChIKey of tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate?

The InChIKey is SRSYDQKJGTUAAQ-AKGWNBJDSA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-21-33-24(20-42-21)19-35-18-23-8-5-6-9-26(23)28-32(30(35)38,15-14-27(37)41-31(2,3)4)34-29(40-28)22-10-12-25(13-11-22)39-17-7-16-36/h5-6,8-13,20,28,36H,7,14-19H2,1-4H3/t28-,32-/m1/s1.

What are the key properties of tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate?

tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate has a molecular weight of 591.73 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate is sourced from PubChem (CID 23835328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).