tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium

C39H57F6N5O6SSi — CID 175863962

About tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium

tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium (PubChem CID 175863962) has the molecular formula C39H57F6N5O6SSi and a molecular weight of 866.05 g/mol. Its IUPAC name is tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium
• PubChem CID: 175863962
• Molecular Formula: C39H57F6N5O6SSi
• Molecular Weight: 866.05 g/mol
• Exact Mass: 865.37
• IUPAC Name: tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium
• SMILES: C[C@H](O[C@H](C)[C@H](N[S+]([O-])C(C)(C)C)c1nc2cc([C@@H](COC3CC3)NC[C@H](NC(=O)OCc3ccccc3)C(F)(F)F)ccc2n1COCC[Si](C)(C)C)C(F)(F)F
• InChI: InChI=1S/C39H57F6N5O6SSi/c1-25(56-26(2)38(40,41)42)34(49-57(52)37(3,4)5)35-47-30-20-28(14-17-32(30)50(35)24-53-18-19-58(6,7)8)31(23-54-29-15-16-29)46-21-33(39(43,44)45)48-36(51)55-22-27-12-10-9-11-13-27/h9-14,17,20,25-26,29,31,33-34,46,49H,15-16,18-19,21-24H2,1-8H3,(H,48,51)/t25-,26+,31-,33+,34+,57?/m1/s1
• InChIKey: YFMXENCRSUPKDW-ONFJNHTISA-N
• XLogP: 8.46
• TPSA: 130.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.05
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium (CID 175863962) is tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium is C[C@H](O[C@H](C)[C@H](N[S+]([O-])C(C)(C)C)c1nc2cc([C@@H](COC3CC3)NC[C@H](NC(=O)OCc3ccccc3)C(F)(F)F)ccc2n1COCC[Si](C)(C)C)C(F)(F)F.

What is the InChIKey of tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium?

The InChIKey is YFMXENCRSUPKDW-ONFJNHTISA-N. The full InChI is InChI=1S/C39H57F6N5O6SSi/c1-25(56-26(2)38(40,41)42)34(49-57(52)37(3,4)5)35-47-30-20-28(14-17-32(30)50(35)24-53-18-19-58(6,7)8)31(23-54-29-15-16-29)46-21-33(39(43,44)45)48-36(51)55-22-27-12-10-9-11-13-27/h9-14,17,20,25-26,29,31,33-34,46,49H,15-16,18-19,21-24H2,1-8H3,(H,48,51)/t25-,26+,31-,33+,34+,57?/m1/s1.

What are the key properties of tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium?

tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium has a molecular weight of 866.05 g/mol, XLogP of 8.46, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(1R,2R)-1-[5-[(1S)-2-cyclopropyloxy-1-[[(2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propyl]amino]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]amino]-oxidosulfanium is sourced from PubChem (CID 175863962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).