tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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

C50H57F3N8O6 — CID 170595376

About tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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 170595376) has the molecular formula C50H57F3N8O6 and a molecular weight of 923.05 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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: 170595376
• Molecular Formula: C50H57F3N8O6
• Molecular Weight: 923.05 g/mol
• Exact Mass: 922.44
• IUPAC Name: tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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)c2nc(C)cc(-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)c2F)cc1
• InChI: InChI=1S/C50H57F3N8O6/c1-28-21-36(39(52)45(54-28)58(23-30-9-14-34(63-6)15-10-30)24-31-11-16-35(64-7)17-12-31)41-40(53)42-38-44(57-47(56-42)65-27-50-19-8-20-59(50)25-32(51)22-50)60-26-33-13-18-37(43(60)29(2)66-46(38)55-41)61(33)48(62)67-49(3,4)5/h9-12,14-17,21,29,32-33,37,43H,8,13,18-20,22-27H2,1-7H3/t29-,32+,33+,37-,43+,50-/m0/s1
• InChIKey: RDAJSBPEWKHEKH-XDMWRFKNSA-N
• XLogP: 8.59
• TPSA: 127.74 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.05
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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 170595376) is tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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)c2nc(C)cc(-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)c2F)cc1.

What is the InChIKey of tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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 RDAJSBPEWKHEKH-XDMWRFKNSA-N. The full InChI is InChI=1S/C50H57F3N8O6/c1-28-21-36(39(52)45(54-28)58(23-30-9-14-34(63-6)15-10-30)24-31-11-16-35(64-7)17-12-31)41-40(53)42-38-44(57-47(56-42)65-27-50-19-8-20-59(50)25-32(51)22-50)60-26-33-13-18-37(43(60)29(2)66-46(38)55-41)61(33)48(62)67-49(3,4)5/h9-12,14-17,21,29,32-33,37,43H,8,13,18-20,22-27H2,1-7H3/t29-,32+,33+,37-,43+,50-/m0/s1.

What are the key properties of tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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 923.05 g/mol, XLogP of 8.59, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-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 170595376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).