tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate

C30H48F3N3O5SSi — CID 176890364

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate (PubChem CID 176890364) has the molecular formula C30H48F3N3O5SSi and a molecular weight of 647.88 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate
• PubChem CID: 176890364
• Molecular Formula: C30H48F3N3O5SSi
• Molecular Weight: 647.88 g/mol
• Exact Mass: 647.30
• IUPAC Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCSCCC(c1ccc2c(cnn2COCC[Si](C)(C)C)c1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H48F3N3O5SSi/c1-28(2,3)40-26(37)24(35-27(38)41-29(4,5)6)13-16-42-15-12-23(30(31,32)33)21-10-11-25-22(18-21)19-34-36(25)20-39-14-17-43(7,8)9/h10-11,18-19,23-24H,12-17,20H2,1-9H3,(H,35,38)/t23?,24-/m0/s1
• InChIKey: JDVDSULNIYMRMT-CGAIIQECSA-N
• XLogP: 7.74
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.88
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate (CID 176890364) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate is CC(C)(C)OC(=O)N[C@@H](CCSCCC(c1ccc2c(cnn2COCC[Si](C)(C)C)c1)C(F)(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate?

The InChIKey is JDVDSULNIYMRMT-CGAIIQECSA-N. The full InChI is InChI=1S/C30H48F3N3O5SSi/c1-28(2,3)40-26(37)24(35-27(38)41-29(4,5)6)13-16-42-15-12-23(30(31,32)33)21-10-11-25-22(18-21)19-34-36(25)20-39-14-17-43(7,8)9/h10-11,18-19,23-24H,12-17,20H2,1-9H3,(H,35,38)/t23?,24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate?

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate has a molecular weight of 647.88 g/mol, XLogP of 7.74, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butyl]sulfanylbutanoate is sourced from PubChem (CID 176890364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).