ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C45H61F3N6O8 — CID 178176868

About ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 178176868) has the molecular formula C45H61F3N6O8 and a molecular weight of 871.01 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 178176868
• Molecular Formula: C45H61F3N6O8
• Molecular Weight: 871.01 g/mol
• Exact Mass: 870.45
• IUPAC Name: ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](OCC)c1nc(-c2ccc3c(c2)c(CC(C)(C)CO)c(-c2cc(N4CCN(C5CC5)CC4)cnc2[C@H](C)OC)n3CC(F)(F)F)co1
• InChI: InChI=1S/C45H61F3N6O8/c1-10-59-39(37(41(56)60-11-2)51-42(57)62-43(4,5)6)40-50-34(24-61-40)28-12-15-35-31(20-28)33(22-44(7,8)26-55)38(54(35)25-45(46,47)48)32-21-30(23-49-36(32)27(3)58-9)53-18-16-52(17-19-53)29-13-14-29/h12,15,20-21,23-24,27,29,37,39,55H,10-11,13-14,16-19,22,25-26H2,1-9H3,(H,51,57)/t27-,37-,39-/m0/s1
• InChIKey: WHKWHYWDZPQCFV-VIKCMMQQSA-N
• XLogP: 8.01
• TPSA: 153.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.01
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 178176868) is ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](OCC)c1nc(-c2ccc3c(c2)c(CC(C)(C)CO)c(-c2cc(N4CCN(C5CC5)CC4)cnc2[C@H](C)OC)n3CC(F)(F)F)co1.

What is the InChIKey of ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is WHKWHYWDZPQCFV-VIKCMMQQSA-N. The full InChI is InChI=1S/C45H61F3N6O8/c1-10-59-39(37(41(56)60-11-2)51-42(57)62-43(4,5)6)40-50-34(24-61-40)28-12-15-35-31(20-28)33(22-44(7,8)26-55)38(54(35)25-45(46,47)48)32-21-30(23-49-36(32)27(3)58-9)53-18-16-52(17-19-53)29-13-14-29/h12,15,20-21,23-24,27,29,37,39,55H,10-11,13-14,16-19,22,25-26H2,1-9H3,(H,51,57)/t27-,37-,39-/m0/s1.

What are the key properties of ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 871.01 g/mol, XLogP of 8.01, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-oxazol-2-yl]-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 178176868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).