3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid

C52H77N9O8SSi — CID 178176920

About 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid

3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid (PubChem CID 178176920) has the molecular formula C52H77N9O8SSi and a molecular weight of 1016.40 g/mol. Its IUPAC name is 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid
• PubChem CID: 178176920
• Molecular Formula: C52H77N9O8SSi
• Molecular Weight: 1016.40 g/mol
• Exact Mass: 1015.54
• IUPAC Name: 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid
• SMILES: CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(-c3nc(C(C(NC(=O)OC(C)(C)C)C(=O)O)N4CC5(CCCN5C(=O)OCC[Si](C)(C)C)C4)ns3)ccc21
• InChI: InChI=1S/C52H77N9O8SSi/c1-12-60-40-17-14-34(26-37(40)39(28-51(6,7)32-62)43(60)38-27-36(29-53-41(38)33(2)67-8)58-22-20-57(21-23-58)35-15-16-35)46-55-45(56-70-46)44(42(47(63)64)54-48(65)69-50(3,4)5)59-30-52(31-59)18-13-19-61(52)49(66)68-24-25-71(9,10)11/h14,17,26-27,29,33,35,42,44,62H,12-13,15-16,18-25,28,30-32H2,1-11H3,(H,54,65)(H,63,64)/t33-,42?,44?/m0/s1
• InChIKey: NJZADPRGZMSYMW-ZFUYNGRRSA-N
• XLogP: 8.44
• TPSA: 187.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.40
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid?

The IUPAC name of 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid (CID 178176920) is 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid.

What is the SMILES notation for 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid?

The canonical SMILES for 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(-c3nc(C(C(NC(=O)OC(C)(C)C)C(=O)O)N4CC5(CCCN5C(=O)OCC[Si](C)(C)C)C4)ns3)ccc21.

What is the InChIKey of 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid?

The InChIKey is NJZADPRGZMSYMW-ZFUYNGRRSA-N. The full InChI is InChI=1S/C52H77N9O8SSi/c1-12-60-40-17-14-34(26-37(40)39(28-51(6,7)32-62)43(60)38-27-36(29-53-41(38)33(2)67-8)58-22-20-57(21-23-58)35-15-16-35)46-55-45(56-70-46)44(42(47(63)64)54-48(65)69-50(3,4)5)59-30-52(31-59)18-13-19-61(52)49(66)68-24-25-71(9,10)11/h14,17,26-27,29,33,35,42,44,62H,12-13,15-16,18-25,28,30-32H2,1-11H3,(H,54,65)(H,63,64)/t33-,42?,44?/m0/s1.

What are the key properties of 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid?

3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid has a molecular weight of 1016.40 g/mol, XLogP of 8.44, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid is sourced from PubChem (CID 178176920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).