(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]propanoic acid

C43H57F3N6O8 — CID 178176972

About (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]propanoic acid

(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]propanoic acid (PubChem CID 178176972) has the molecular formula C43H57F3N6O8 and a molecular weight of 842.96 g/mol. Its IUPAC name is (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]propanoic acid.

Molecular Properties

• Compound Name: (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]propanoic acid
• PubChem CID: 178176972
• Molecular Formula: C43H57F3N6O8
• Molecular Weight: 842.96 g/mol
• Exact Mass: 842.42
• IUPAC Name: (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]propanoic acid
• SMILES: CCO[C@H](c1nc(-c2ccc3c(c2)c(CC(C)(C)CO)c(-c2cc(N4CCN(C5CC5)CC4)cnc2[C@H](C)OC)n3CC(F)(F)F)co1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C43H57F3N6O8/c1-9-58-37(35(39(54)55)49-40(56)60-41(3,4)5)38-48-32(22-59-38)26-10-13-33-29(18-26)31(20-42(6,7)24-53)36(52(33)23-43(44,45)46)30-19-28(21-47-34(30)25(2)57-8)51-16-14-50(15-17-51)27-11-12-27/h10,13,18-19,21-22,25,27,35,37,53H,9,11-12,14-17,20,23-24H2,1-8H3,(H,49,56)(H,54,55)/t25-,35-,37-/m0/s1
• InChIKey: BYARADZPQQQLKO-VMNMQLPGSA-N
• XLogP: 7.53
• TPSA: 164.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.96
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (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]propanoic acid?

The IUPAC name of (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]propanoic acid (CID 178176972) is (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]propanoic acid.

What is the SMILES notation for (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]propanoic acid?

The canonical SMILES for (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]propanoic acid is CCO[C@H](c1nc(-c2ccc3c(c2)c(CC(C)(C)CO)c(-c2cc(N4CCN(C5CC5)CC4)cnc2[C@H](C)OC)n3CC(F)(F)F)co1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (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]propanoic acid?

The InChIKey is BYARADZPQQQLKO-VMNMQLPGSA-N. The full InChI is InChI=1S/C43H57F3N6O8/c1-9-58-37(35(39(54)55)49-40(56)60-41(3,4)5)38-48-32(22-59-38)26-10-13-33-29(18-26)31(20-42(6,7)24-53)36(52(33)23-43(44,45)46)30-19-28(21-47-34(30)25(2)57-8)51-16-14-50(15-17-51)27-11-12-27/h10,13,18-19,21-22,25,27,35,37,53H,9,11-12,14-17,20,23-24H2,1-8H3,(H,49,56)(H,54,55)/t25-,35-,37-/m0/s1.

What are the key properties of (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]propanoic acid?

(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]propanoic acid has a molecular weight of 842.96 g/mol, XLogP of 7.53, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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]propanoic acid is sourced from PubChem (CID 178176972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).