Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

C₄₉H₅₀BrF₅N₆O₆ — CID 177333621

About Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (PubChem CID 177333621) has the molecular formula C₄₉H₅₀BrF₅N₆O₆ and a molecular weight of 993.87 g/mol. Its IUPAC name is tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• PubChem CID: 177333621
• Molecular Formula: C₄₉H₅₀BrF₅N₆O₆
• Molecular Weight: 993.87 g/mol
• Exact Mass: 992.29
• IUPAC Name: tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(c(NCc5cccc(Br)n5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1
• InChI: InChI=1S/C49H50BrF5N6O6/c1-26-39(49(53,54)55)34(21-36(40(26)51)59(23-28-11-16-32(64-6)17-12-28)24-29-13-18-33(65-7)19-14-29)42-41(52)43(56-22-30-9-8-10-37(50)57-30)38-45(58-42)66-27(2)44-35-20-15-31(25-60(44)46(38)62)61(35)47(63)67-48(3,4)5/h8-14,16-19,21,27,31,35,44H,15,20,22-25H2,1-7H3,(H,56,58)/t27-,31+,35-,44+/m0/s1
• InChIKey: VMERFPXZSJNBTK-ZYVLYBNWSA-N
• XLogP: 10.72
• TPSA: 118.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.87
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The IUPAC name of Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (CID 177333621) is tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.

What is the SMILES notation for Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The canonical SMILES for Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(c(NCc5cccc(Br)n5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1.

What is the InChIKey of Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The InChIKey is VMERFPXZSJNBTK-ZYVLYBNWSA-N. The full InChI is InChI=1S/C49H50BrF5N6O6/c1-26-39(49(53,54)55)34(21-36(40(26)51)59(23-28-11-16-32(64-6)17-12-28)24-29-13-18-33(65-7)19-14-29)42-41(52)43(56-22-30-9-8-10-37(50)57-30)38-45(58-42)66-27(2)44-35-20-15-31(25-60(44)46(38)62)61(35)47(63)67-48(3,4)5/h8-14,16-19,21,27,31,35,44H,15,20,22-25H2,1-7H3,(H,56,58)/t27-,31+,35-,44+/m0/s1.

What are the key properties of Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate has a molecular weight of 993.87 g/mol, XLogP of 10.72, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is sourced from PubChem (CID 177333621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177333621 — identifiers, structure, computed properties (public domain)

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