(1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid

C31H38F2N4O7 — CID 118182146

About (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid

(1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid (PubChem CID 118182146) has the molecular formula C31H38F2N4O7 and a molecular weight of 616.66 g/mol. Its IUPAC name is (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid.

Molecular Properties

• Compound Name: (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid
• PubChem CID: 118182146
• Molecular Formula: C31H38F2N4O7
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.27
• IUPAC Name: (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC3CC/C=C/C(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)O
• InChI: InChI=1S/C31H38F2N4O7/c1-6-18-22-15-37(23(18)28(39)40)27(38)25(30(2,3)4)36-29(41)44-21-13-16(21)9-7-8-12-31(32,33)24-26(43-22)35-20-14-17(42-5)10-11-19(20)34-24/h8,10-12,14,16,18,21-23,25H,6-7,9,13,15H2,1-5H3,(H,36,41)(H,39,40)/b12-8+/t16?,18-,21-,22+,23+,25-/m1/s1
• InChIKey: CFNYOPHUYNTQNZ-XSJVSHFYSA-N
• XLogP: 4.68
• TPSA: 140.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid?

The IUPAC name of (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid (CID 118182146) is (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid.

What is the SMILES notation for (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid?

The canonical SMILES for (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC3CC/C=C/C(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)O.

What is the InChIKey of (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid?

The InChIKey is CFNYOPHUYNTQNZ-XSJVSHFYSA-N. The full InChI is InChI=1S/C31H38F2N4O7/c1-6-18-22-15-37(23(18)28(39)40)27(38)25(30(2,3)4)36-29(41)44-21-13-16(21)9-7-8-12-31(32,33)24-26(43-22)35-20-14-17(42-5)10-11-19(20)34-24/h8,10-12,14,16,18,21-23,25H,6-7,9,13,15H2,1-5H3,(H,36,41)(H,39,40)/b12-8+/t16?,18-,21-,22+,23+,25-/m1/s1.

What are the key properties of (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid?

(1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid has a molecular weight of 616.66 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14E,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylic acid is sourced from PubChem (CID 118182146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).