[(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate

C44H57F2N5O7 — CID 175409921

About [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate

[(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate (PubChem CID 175409921) has the molecular formula C44H57F2N5O7 and a molecular weight of 805.96 g/mol. Its IUPAC name is [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate
• PubChem CID: 175409921
• Molecular Formula: C44H57F2N5O7
• Molecular Weight: 805.96 g/mol
• Exact Mass: 805.42
• IUPAC Name: [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(-c3cc(CC(F)F)cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(=O)C4CCCNN4)c3)ccc21
• InChI: InChI=1S/C44H57F2N5O7/c1-9-51-36-15-14-29(23-32(36)33(24-44(6,7)25-52)39(51)31-12-10-16-47-38(31)26(2)56-8)30-19-27(18-28(20-30)22-37(45)46)21-35(49-42(55)58-43(3,4)5)41(54)57-40(53)34-13-11-17-48-50-34/h10,12,14-16,18-20,23,26,34-35,37,48,50,52H,9,11,13,17,21-22,24-25H2,1-8H3,(H,49,55)/t26-,34?,35-/m0/s1
• InChIKey: ZNFCPQHCJCNPKL-PCZBHSGESA-N
• XLogP: 7.23
• TPSA: 153.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.96
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate?

The IUPAC name of [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate (CID 175409921) is [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate.

What is the SMILES notation for [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate?

The canonical SMILES for [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate is CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(-c3cc(CC(F)F)cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(=O)C4CCCNN4)c3)ccc21.

What is the InChIKey of [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate?

The InChIKey is ZNFCPQHCJCNPKL-PCZBHSGESA-N. The full InChI is InChI=1S/C44H57F2N5O7/c1-9-51-36-15-14-29(23-32(36)33(24-44(6,7)25-52)39(51)31-12-10-16-47-38(31)26(2)56-8)30-19-27(18-28(20-30)22-37(45)46)21-35(49-42(55)58-43(3,4)5)41(54)57-40(53)34-13-11-17-48-50-34/h10,12,14-16,18-20,23,26,34-35,37,48,50,52H,9,11,13,17,21-22,24-25H2,1-8H3,(H,49,55)/t26-,34?,35-/m0/s1.

What are the key properties of [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate?

[(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate has a molecular weight of 805.96 g/mol, XLogP of 7.23, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate is sourced from PubChem (CID 175409921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).