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

C51H53F5N6O8 — CID 177333612

About tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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 177333612) has the molecular formula C51H53F5N6O8 and a molecular weight of 973.01 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]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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: 177333612
• Molecular Formula: C51H53F5N6O8
• Molecular Weight: 973.01 g/mol
• Exact Mass: 972.38
• IUPAC Name: tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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: COC(=O)c1ncccc1CNc1c(F)c(-c2cc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c(F)c(C)c2C(F)(F)F)nc2c1C(=O)N1C[C@H]3CC[C@@H]([C@H]1[C@H](C)O2)N3C(=O)OC(C)(C)C
• InChI: InChI=1S/C51H53F5N6O8/c1-27-39(51(54,55)56)35(22-37(40(27)52)60(24-29-11-16-33(66-6)17-12-29)25-30-13-18-34(67-7)19-14-30)43-41(53)44(58-23-31-10-9-21-57-42(31)48(64)68-8)38-46(59-43)69-28(2)45-36-20-15-32(26-61(45)47(38)63)62(36)49(65)70-50(3,4)5/h9-14,16-19,21-22,28,32,36,45H,15,20,23-26H2,1-8H3,(H,58,59)/t28-,32+,36-,45+/m0/s1
• InChIKey: PJMSFECDBKSOMC-CNBGROKMSA-N
• XLogP: 9.75
• TPSA: 144.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.01
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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 177333612) is tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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 COC(=O)c1ncccc1CNc1c(F)c(-c2cc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c(F)c(C)c2C(F)(F)F)nc2c1C(=O)N1C[C@H]3CC[C@@H]([C@H]1[C@H](C)O2)N3C(=O)OC(C)(C)C.

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]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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 PJMSFECDBKSOMC-CNBGROKMSA-N. The full InChI is InChI=1S/C51H53F5N6O8/c1-27-39(51(54,55)56)35(22-37(40(27)52)60(24-29-11-16-33(66-6)17-12-29)25-30-13-18-34(67-7)19-14-30)43-41(53)44(58-23-31-10-9-21-57-42(31)48(64)68-8)38-46(59-43)69-28(2)45-36-20-15-32(26-61(45)47(38)63)62(36)49(65)70-50(3,4)5/h9-14,16-19,21-22,28,32,36,45H,15,20,23-26H2,1-8H3,(H,58,59)/t28-,32+,36-,45+/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]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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 973.01 g/mol, XLogP of 9.75, 12 rotatable bonds, 1 hydrogen bond donors, and 12 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]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-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 177333612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).