tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate

C25H34N4O5S — CID 59909916

About tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate

tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate (PubChem CID 59909916) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate
• PubChem CID: 59909916
• Molecular Formula: C25H34N4O5S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate
• SMILES: CN(C)c1nc([C@H](Cc2c[nH]c3ccc(OC(=O)OC(C)(C)C)cc23)NC(=O)OC(C)(C)C)cs1
• InChI: InChI=1S/C25H34N4O5S/c1-24(2,3)33-22(30)28-19(20-14-35-21(27-20)29(7)8)11-15-13-26-18-10-9-16(12-17(15)18)32-23(31)34-25(4,5)6/h9-10,12-14,19,26H,11H2,1-8H3,(H,28,30)/t19-/m0/s1
• InChIKey: HHLZPUUEVFPJJO-IBGZPJMESA-N
• XLogP: 5.81
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate?

The IUPAC name of tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate (CID 59909916) is tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate.

What is the SMILES notation for tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate?

The canonical SMILES for tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate is CN(C)c1nc([C@H](Cc2c[nH]c3ccc(OC(=O)OC(C)(C)C)cc23)NC(=O)OC(C)(C)C)cs1.

What is the InChIKey of tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate?

The InChIKey is HHLZPUUEVFPJJO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-24(2,3)33-22(30)28-19(20-14-35-21(27-20)29(7)8)11-15-13-26-18-10-9-16(12-17(15)18)32-23(31)34-25(4,5)6/h9-10,12-14,19,26H,11H2,1-8H3,(H,28,30)/t19-/m0/s1.

What are the key properties of tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate?

tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate has a molecular weight of 502.64 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate is sourced from PubChem (CID 59909916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).