tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C29H42BN3O6 — CID 157403464

About tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 157403464) has the molecular formula C29H42BN3O6 and a molecular weight of 539.48 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
• PubChem CID: 157403464
• Molecular Formula: C29H42BN3O6
• Molecular Weight: 539.48 g/mol
• Exact Mass: 539.32
• IUPAC Name: tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2nnc(C(C)(C)C)o2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
• InChI: InChI=1S/C29H42BN3O6/c1-26(2,3)24-32-31-23(36-24)22(34)16-18-13-14-33(25(35)37-27(4,5)6)17-19-15-20(11-12-21(18)19)30-38-28(7,8)29(9,10)39-30/h11-12,15,18H,13-14,16-17H2,1-10H3/t18-/m0/s1
• InChIKey: YSTGKNPTBIZFIQ-SFHVURJKSA-N
• XLogP: 5.16
• TPSA: 103.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

The IUPAC name of tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 157403464) is tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2nnc(C(C)(C)C)o2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.

What is the InChIKey of tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

The InChIKey is YSTGKNPTBIZFIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H42BN3O6/c1-26(2,3)24-32-31-23(36-24)22(34)16-18-13-14-33(25(35)37-27(4,5)6)17-19-15-20(11-12-21(18)19)30-38-28(7,8)29(9,10)39-30/h11-12,15,18H,13-14,16-17H2,1-10H3/t18-/m0/s1.

What are the key properties of tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 539.48 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 157403464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).