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

C50H50F8N6O7 — CID 177333661

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

tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (PubChem CID 177333661) has the molecular formula C50H50F8N6O7 and a molecular weight of 998.97 g/mol. Its IUPAC name is tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• PubChem CID: 177333661
• Molecular Formula: C50H50F8N6O7
• Molecular Weight: 998.97 g/mol
• Exact Mass: 998.36
• IUPAC Name: tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-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(NCc5ccc(=O)n(C)c5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C(F)(F)F)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1
• InChI: InChI=1S/C50H50F8N6O7/c1-26-38(49(53,54)55)33(20-35(39(26)51)62(23-27-8-14-31(68-6)15-9-27)24-28-10-16-32(69-7)17-11-28)41-40(52)42(59-21-29-12-19-36(65)61(5)22-29)37-45(60-41)70-44(50(56,57)58)43-34-18-13-30(25-63(43)46(37)66)64(34)47(67)71-48(2,3)4/h8-12,14-17,19-20,22,30,34,43-44H,13,18,21,23-25H2,1-7H3,(H,59,60)/t30-,34+,43+,44-/m1/s1
• InChIKey: RCYKRBXOFIKLMS-BCZVTMKOSA-N
• XLogP: 9.80
• TPSA: 127.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.97
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (CID 177333661) is tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-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(NCc5ccc(=O)n(C)c5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C(F)(F)F)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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The InChIKey is RCYKRBXOFIKLMS-BCZVTMKOSA-N. The full InChI is InChI=1S/C50H50F8N6O7/c1-26-38(49(53,54)55)33(20-35(39(26)51)62(23-27-8-14-31(68-6)15-9-27)24-28-10-16-32(69-7)17-11-28)41-40(52)42(59-21-29-12-19-36(65)61(5)22-29)37-45(60-41)70-44(50(56,57)58)43-34-18-13-30(25-63(43)46(37)66)64(34)47(67)71-48(2,3)4/h8-12,14-17,19-20,22,30,34,43-44H,13,18,21,23-25H2,1-7H3,(H,59,60)/t30-,34+,43+,44-/m1/s1.

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

tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-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 998.97 g/mol, XLogP of 9.80, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-3-(trifluoromethyl)-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 177333661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).