tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C51H54F7N7O6 — CID 170594516

About tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 170594516) has the molecular formula C51H54F7N7O6 and a molecular weight of 994.02 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• PubChem CID: 170594516
• Molecular Formula: C51H54F7N7O6
• Molecular Weight: 994.02 g/mol
• Exact Mass: 993.40
• IUPAC Name: tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)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(F)c2F)cc1
• InChI: InChI=1S/C51H54F7N7O6/c1-27-44-35-17-12-31(65(35)48(66)71-49(2,3)4)25-64(44)45-37-43(60-47(61-45)69-26-50-18-7-19-63(50)24-30(52)21-50)41(55)42(59-46(37)70-27)34-20-36(39(53)40(54)38(34)51(56,57)58)62(22-28-8-13-32(67-5)14-9-28)23-29-10-15-33(68-6)16-11-29/h8-11,13-16,20,27,30-31,35,44H,7,12,17-19,21-26H2,1-6H3/t27-,30+,31+,35-,44+,50-/m0/s1
• InChIKey: UANGBBDRNWFURE-WYNXTALZSA-N
• XLogP: 10.04
• TPSA: 114.85 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.02
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 170594516) is tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)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(F)c2F)cc1.

What is the InChIKey of tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The InChIKey is UANGBBDRNWFURE-WYNXTALZSA-N. The full InChI is InChI=1S/C51H54F7N7O6/c1-27-44-35-17-12-31(65(35)48(66)71-49(2,3)4)25-64(44)45-37-43(60-47(61-45)69-26-50-18-7-19-63(50)24-30(52)21-50)41(55)42(59-46(37)70-27)34-20-36(39(53)40(54)38(34)51(56,57)58)62(22-28-8-13-32(67-5)14-9-28)23-29-10-15-33(68-6)16-11-29/h8-11,13-16,20,27,30-31,35,44H,7,12,17-19,21-26H2,1-6H3/t27-,30+,31+,35-,44+,50-/m0/s1.

What are the key properties of tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 994.02 g/mol, XLogP of 10.04, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-3,4-difluoro-2-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 170594516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).