tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C35H48BN7O6 — CID 123310507

About tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 123310507) has the molecular formula C35H48BN7O6 and a molecular weight of 673.62 g/mol. Its IUPAC name is tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 123310507
• Molecular Formula: C35H48BN7O6
• Molecular Weight: 673.62 g/mol
• Exact Mass: 673.38
• IUPAC Name: tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
• InChI: InChI=1S/C35H48BN7O6/c1-33(2,3)47-32(46)37-21-23-8-12-25(13-9-23)30(44)39-28(31(45)38-27-18-14-24(15-19-27)29-40-42-43-41-29)20-22-10-16-26(17-11-22)36-48-34(4,5)35(6,7)49-36/h10-11,14-19,23,25,28H,8-9,12-13,20-21H2,1-7H3,(H,37,46)(H,38,45)(H,39,44)(H,40,41,42,43)
• InChIKey: GGJWORBJWJLOHL-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 169.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 123310507) is tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.

What is the InChIKey of tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?

The InChIKey is GGJWORBJWJLOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48BN7O6/c1-33(2,3)47-32(46)37-21-23-8-12-25(13-9-23)30(44)39-28(31(45)38-27-18-14-24(15-19-27)29-40-42-43-41-29)20-22-10-16-26(17-11-22)36-48-34(4,5)35(6,7)49-36/h10-11,14-19,23,25,28H,8-9,12-13,20-21H2,1-7H3,(H,37,46)(H,38,45)(H,39,44)(H,40,41,42,43).

What are the key properties of tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 673.62 g/mol, XLogP of 4.16, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 123310507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).