[(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

C36H51BN4O6 — CID 70882038

About [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 70882038) has the molecular formula C36H51BN4O6 and a molecular weight of 646.64 g/mol. Its IUPAC name is [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 70882038
• Molecular Formula: C36H51BN4O6
• Molecular Weight: 646.64 g/mol
• Exact Mass: 646.39
• IUPAC Name: [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: CN1C/C=C/CCCCCC[C@@H](B2OC3C[C@H]4C[C@H](C4(C)C)[C@@]3(C)O2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C36H51BN4O6/c1-35(2)26-18-29(35)36(3)30(19-26)46-37(47-36)31-16-10-8-6-5-7-9-13-17-39(4)33(43)41-23-27(20-28(41)32(42)38-31)45-34(44)40-21-24-14-11-12-15-25(24)22-40/h9,11-15,26-31H,5-8,10,16-23H2,1-4H3,(H,38,42)/b13-9+/t26-,27-,28+,29-,30?,31+,36-/m1/s1
• InChIKey: QRJWLQLJGDZQHR-OHJWATQQSA-N
• XLogP: 5.30
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 70882038) is [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is CN1C/C=C/CCCCCC[C@@H](B2OC3C[C@H]4C[C@H](C4(C)C)[C@@]3(C)O2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.

What is the InChIKey of [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is QRJWLQLJGDZQHR-OHJWATQQSA-N. The full InChI is InChI=1S/C36H51BN4O6/c1-35(2)26-18-29(35)36(3)30(19-26)46-37(47-36)31-16-10-8-6-5-7-9-13-17-39(4)33(43)41-23-27(20-28(41)32(42)38-31)45-34(44)40-21-24-14-11-12-15-25(24)22-40/h9,11-15,26-31H,5-8,10,16-23H2,1-4H3,(H,38,42)/b13-9+/t26-,27-,28+,29-,30?,31+,36-/m1/s1.

What are the key properties of [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

[(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 646.64 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70882038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).