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

C51H51F7N6O8 — CID 177333636

About tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (PubChem CID 177333636) has the molecular formula C51H51F7N6O8 and a molecular weight of 1008.99 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]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• PubChem CID: 177333636
• Molecular Formula: C51H51F7N6O8
• Molecular Weight: 1008.99 g/mol
• Exact Mass: 1008.37
• IUPAC Name: tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• SMILES: COC(=O)c1ccc(CNc2c(F)c(-c3cc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c(F)c(C)c3C(F)(F)F)nc3c2C(=O)N2C[C@H]4CC[C@@H]([C@H]2[C@H](C(F)F)O3)N4C(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C51H51F7N6O8/c1-26-38(51(56,57)58)33(20-36(39(26)52)62(23-27-8-14-31(68-5)15-9-27)24-28-10-16-32(69-6)17-11-28)41-40(53)42(60-22-29-12-18-34(59-21-29)48(66)70-7)37-46(61-41)71-44(45(54)55)43-35-19-13-30(25-63(43)47(37)65)64(35)49(67)72-50(2,3)4/h8-12,14-18,20-21,30,35,43-45H,13,19,22-25H2,1-7H3,(H,60,61)/t30-,35+,43+,44-/m1/s1
• InChIKey: KXCGUTWKCCIUEJ-CGEXLBSXSA-N
• XLogP: 9.99
• TPSA: 144.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.99
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (CID 177333636) is tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is COC(=O)c1ccc(CNc2c(F)c(-c3cc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c(F)c(C)c3C(F)(F)F)nc3c2C(=O)N2C[C@H]4CC[C@@H]([C@H]2[C@H](C(F)F)O3)N4C(=O)OC(C)(C)C)cn1.

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]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-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 KXCGUTWKCCIUEJ-CGEXLBSXSA-N. The full InChI is InChI=1S/C51H51F7N6O8/c1-26-38(51(56,57)58)33(20-36(39(26)52)62(23-27-8-14-31(68-5)15-9-27)24-28-10-16-32(69-6)17-11-28)41-40(53)42(60-22-29-12-18-34(59-21-29)48(66)70-7)37-46(61-41)71-44(45(54)55)43-35-19-13-30(25-63(43)47(37)65)64(35)49(67)72-50(2,3)4/h8-12,14-18,20-21,30,35,43-45H,13,19,22-25H2,1-7H3,(H,60,61)/t30-,35+,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]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-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 1008.99 g/mol, XLogP of 9.99, 13 rotatable bonds, 1 hydrogen bond donors, and 12 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]-3-(difluoromethyl)-8-fluoro-9-[(6-methoxycarbonyl-3-pyridinyl)methylamino]-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 177333636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).