3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid

C54H63F3N4O7Si — CID 175291878

About 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid

3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid (PubChem CID 175291878) has the molecular formula C54H63F3N4O7Si and a molecular weight of 965.20 g/mol. Its IUPAC name is 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid
• PubChem CID: 175291878
• Molecular Formula: C54H63F3N4O7Si
• Molecular Weight: 965.20 g/mol
• Exact Mass: 964.44
• IUPAC Name: 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid
• SMILES: CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(N3CCO[C@](CCC(=O)O)(NC(=O)OCc4ccccc4)C3)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C54H63F3N4O7Si/c1-38(65-7)48-43(24-17-29-58-48)49-45(33-52(5,6)37-68-69(51(2,3)4,41-20-13-9-14-21-41)42-22-15-10-16-23-42)44-32-40(25-26-46(44)61(49)36-54(55,56)57)60-30-31-67-53(35-60,28-27-47(62)63)59-50(64)66-34-39-18-11-8-12-19-39/h8-26,29,32,38H,27-28,30-31,33-37H2,1-7H3,(H,59,64)(H,62,63)/t38-,53-/m0/s1
• InChIKey: ILFNCBIFPLMSPF-AGEWQQSVSA-N
• XLogP: 10.44
• TPSA: 124.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.20
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid (CID 175291878) is 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid is CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(N3CCO[C@](CCC(=O)O)(NC(=O)OCc4ccccc4)C3)ccc2n1CC(F)(F)F.

What is the InChIKey of 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid?

The InChIKey is ILFNCBIFPLMSPF-AGEWQQSVSA-N. The full InChI is InChI=1S/C54H63F3N4O7Si/c1-38(65-7)48-43(24-17-29-58-48)49-45(33-52(5,6)37-68-69(51(2,3)4,41-20-13-9-14-21-41)42-22-15-10-16-23-42)44-32-40(25-26-46(44)61(49)36-54(55,56)57)60-30-31-67-53(35-60,28-27-47(62)63)59-50(64)66-34-39-18-11-8-12-19-39/h8-26,29,32,38H,27-28,30-31,33-37H2,1-7H3,(H,59,64)(H,62,63)/t38-,53-/m0/s1.

What are the key properties of 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid?

3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid has a molecular weight of 965.20 g/mol, XLogP of 10.44, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid is sourced from PubChem (CID 175291878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).