tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate

C36H44F2N4O6 — CID 158867152

About tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate

tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate (PubChem CID 158867152) has the molecular formula C36H44F2N4O6 and a molecular weight of 666.77 g/mol. Its IUPAC name is tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate
• PubChem CID: 158867152
• Molecular Formula: C36H44F2N4O6
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.32
• IUPAC Name: tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CC/C=C/C(F)(F)c3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H44F2N4O6/c1-8-22-27-19-42(29(22)33(45)48-35(5,6)7)32(44)23(34(2,3)4)17-28(43)46-26-16-21(26)11-9-10-14-36(37,38)30-31(47-27)41-25-15-20(18-39)12-13-24(25)40-30/h10,12-15,21-23,26-27,29H,8-9,11,16-17,19H2,1-7H3/b14-10+/t21-,22-,23-,26-,27+,29+/m1/s1
• InChIKey: IBJAVYISCZIYJE-VRDMUVKESA-N
• XLogP: 6.25
• TPSA: 131.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate?

The IUPAC name of tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate (CID 158867152) is tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate.

What is the SMILES notation for tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate?

The canonical SMILES for tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CC/C=C/C(F)(F)c3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate?

The InChIKey is IBJAVYISCZIYJE-VRDMUVKESA-N. The full InChI is InChI=1S/C36H44F2N4O6/c1-8-22-27-19-42(29(22)33(45)48-35(5,6)7)32(44)23(34(2,3)4)17-28(43)46-26-16-21(26)11-9-10-14-36(37,38)30-31(47-27)41-25-15-20(18-39)12-13-24(25)40-30/h10,12-15,21-23,26-27,29H,8-9,11,16-17,19H2,1-7H3/b14-10+/t21-,22-,23-,26-,27+,29+/m1/s1.

What are the key properties of tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate?

tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate has a molecular weight of 666.77 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyano-28-ethyl-13,13-difluoro-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate is sourced from PubChem (CID 158867152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).