tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate

C39H54F2N6O9 — CID 134213446

About tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate (PubChem CID 134213446) has the molecular formula C39H54F2N6O9 and a molecular weight of 788.89 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate
• PubChem CID: 134213446
• Molecular Formula: C39H54F2N6O9
• Molecular Weight: 788.89 g/mol
• Exact Mass: 788.39
• IUPAC Name: tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate
• SMILES: C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)C(=O)N3CCCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C39H54F2N6O9/c1-21-15-30-37(53)55-23(3)31(44-32(48)27(43-38(54)56-39(4,5)6)18-24-16-25(40)19-26(41)17-24)36(52)46-14-10-8-12-29(46)35(51)45-13-9-7-11-28(45)33(49)42-22(2)34(50)47(30)20-21/h16-17,19,21-23,27-31H,7-15,18,20H2,1-6H3,(H,42,49)(H,43,54)(H,44,48)/t21-,22-,23-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: QJKWSGZSKUGNBO-IGOUDGBZSA-N
• XLogP: 2.33
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.89
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate (CID 134213446) is tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate is C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)C(=O)N3CCCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate?

The InChIKey is QJKWSGZSKUGNBO-IGOUDGBZSA-N. The full InChI is InChI=1S/C39H54F2N6O9/c1-21-15-30-37(53)55-23(3)31(44-32(48)27(43-38(54)56-39(4,5)6)18-24-16-25(40)19-26(41)17-24)36(52)46-14-10-8-12-29(46)35(51)45-13-9-7-11-28(45)33(49)42-22(2)34(50)47(30)20-21/h16-17,19,21-23,27-31H,7-15,18,20H2,1-6H3,(H,42,49)(H,43,54)(H,44,48)/t21-,22-,23-,27-,28-,29-,30-,31-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate has a molecular weight of 788.89 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 134213446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).