tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate

C35H35F3N4O7 — CID 178002905

About tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 178002905) has the molecular formula C35H35F3N4O7 and a molecular weight of 680.68 g/mol. Its IUPAC name is tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate
• PubChem CID: 178002905
• Molecular Formula: C35H35F3N4O7
• Molecular Weight: 680.68 g/mol
• Exact Mass: 680.25
• IUPAC Name: tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate
• SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C12CC(NC(=O)OC(C)(C)C)(C1)C2(F)F)CC3
• InChI: InChI=1S/C35H35F3N4O7/c1-6-34(47)19-9-23-26-17(11-42(23)27(43)18(19)12-48-29(34)45)25-21(8-7-16-15(2)20(36)10-22(39-26)24(16)25)40-28(44)32-13-33(14-32,35(32,37)38)41-30(46)49-31(3,4)5/h9-10,21,47H,6-8,11-14H2,1-5H3,(H,40,44)(H,41,46)/t21-,32?,33?,34?/m0/s1
• InChIKey: VSTXKQGBKKAEPB-ITWURDCTSA-N
• XLogP: 4.32
• TPSA: 148.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.68
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate (CID 178002905) is tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C12CC(NC(=O)OC(C)(C)C)(C1)C2(F)F)CC3.

What is the InChIKey of tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate?

The InChIKey is VSTXKQGBKKAEPB-ITWURDCTSA-N. The full InChI is InChI=1S/C35H35F3N4O7/c1-6-34(47)19-9-23-26-17(11-42(23)27(43)18(19)12-48-29(34)45)25-21(8-7-16-15(2)20(36)10-22(39-26)24(16)25)40-28(44)32-13-33(14-32,35(32,37)38)41-30(46)49-31(3,4)5/h9-10,21,47H,6-8,11-14H2,1-5H3,(H,40,44)(H,41,46)/t21-,32?,33?,34?/m0/s1.

What are the key properties of tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate?

tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 680.68 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 178002905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).