[4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate

C37H39BN4O11 — CID 71658422

About [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate

[4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate (PubChem CID 71658422) has the molecular formula C37H39BN4O11 and a molecular weight of 726.55 g/mol. Its IUPAC name is [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate.

Molecular Properties

• Compound Name: [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate
• PubChem CID: 71658422
• Molecular Formula: C37H39BN4O11
• Molecular Weight: 726.55 g/mol
• Exact Mass: 726.27
• IUPAC Name: [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate
• SMILES: COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1COC(=O)Nc1ccc(COC(=O)Nc2ccc(COC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1
• InChI: InChI=1S/C37H39BN4O11/c1-36(2)37(3,4)53-38(52-36)27-11-10-26(32(20-27)48-5)23-51-35(45)40-29-14-8-25(9-15-29)21-49-33(43)39-28-12-6-24(7-13-28)22-50-34(44)41-30-16-18-31(19-17-30)42(46)47/h6-20H,21-23H2,1-5H3,(H,39,43)(H,40,45)(H,41,44)
• InChIKey: DFWIXICEWSUFLX-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 185.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.55
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate?

The IUPAC name of [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate (CID 71658422) is [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate.

What is the SMILES notation for [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate?

The canonical SMILES for [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1COC(=O)Nc1ccc(COC(=O)Nc2ccc(COC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1.

What is the InChIKey of [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate?

The InChIKey is DFWIXICEWSUFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39BN4O11/c1-36(2)37(3,4)53-38(52-36)27-11-10-26(32(20-27)48-5)23-51-35(45)40-29-14-8-25(9-15-29)21-49-33(43)39-28-12-6-24(7-13-28)22-50-34(44)41-30-16-18-31(19-17-30)42(46)47/h6-20H,21-23H2,1-5H3,(H,39,43)(H,40,45)(H,41,44).

What are the key properties of [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate?

[4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate has a molecular weight of 726.55 g/mol, XLogP of 7.15, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 71658422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).