[3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide

C110H156B6N8O22 — CID 159679555

About [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide

[3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide (PubChem CID 159679555) has the molecular formula C110H156B6N8O22 and a molecular weight of 2007.36 g/mol. Its IUPAC name is [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide.

Molecular Properties

• Compound Name: [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide
• PubChem CID: 159679555
• Molecular Formula: C110H156B6N8O22
• Molecular Weight: 2007.36 g/mol
• Exact Mass: 2007.19
• IUPAC Name: [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide
• SMILES: CCCC(N(NC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1C)C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1C)C(C)(C)C.CC[C@@H](N(NC(=O)c1cc(C)cc(B(O)O)c1)C(=O)c1cc(C)cc(B(O)O)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1)C(C)(C)C.CCc1c(OC)cccc1C(=O)NN(C(=O)c1ccc(B(O)O)cc1)C(C)(C)C
• InChI: InChI=1S/C36H54B2N2O6.C30H43BN2O5.C23H32B2N2O6.C21H27BN2O5/c1-15-18-29(32(4,5)6)40(31(42)26-20-17-22-28(24(26)3)38-45-35(11,12)36(13,14)46-38)39-30(41)25-19-16-21-27(23(25)2)37-43-33(7,8)34(9,10)44-37;1-12-25(28(4,5)6)33(32-26(34)23-14-13-15-24(36-11)20(23)3)27(35)21-16-19(2)17-22(18-21)31-37-29(7,8)30(9,10)38-31;1-7-20(23(4,5)6)27(22(29)17-9-15(3)11-19(13-17)25(32)33)26-21(28)16-8-14(2)10-18(12-16)24(30)31;1-6-16-17(8-7-9-18(16)29-5)19(25)23-24(21(2,3)4)20(26)14-10-12-15(13-11-14)22(27)28/h16-17,19-22,29H,15,18H2,1-14H3,(H,39,41);13-18,25H,12H2,1-11H3,(H,32,34);8-13,20,30-33H,7H2,1-6H3,(H,26,28);7-13,27-28H,6H2,1-5H3,(H,23,25)/t;25-;20-;/m.11./s1
• InChIKey: MVASBFJDYFWMHR-APVRUEIOSA-N
• XLogP: 12.93
• TPSA: 392.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.36
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide?

The IUPAC name of [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide (CID 159679555) is [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide.

What is the SMILES notation for [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide?

The canonical SMILES for [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide is CCCC(N(NC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1C)C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1C)C(C)(C)C.CC[C@@H](N(NC(=O)c1cc(C)cc(B(O)O)c1)C(=O)c1cc(C)cc(B(O)O)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1)C(C)(C)C.CCc1c(OC)cccc1C(=O)NN(C(=O)c1ccc(B(O)O)cc1)C(C)(C)C.

What is the InChIKey of [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide?

The InChIKey is MVASBFJDYFWMHR-APVRUEIOSA-N. The full InChI is InChI=1S/C36H54B2N2O6.C30H43BN2O5.C23H32B2N2O6.C21H27BN2O5/c1-15-18-29(32(4,5)6)40(31(42)26-20-17-22-28(24(26)3)38-45-35(11,12)36(13,14)46-38)39-30(41)25-19-16-21-27(23(25)2)37-43-33(7,8)34(9,10)44-37;1-12-25(28(4,5)6)33(32-26(34)23-14-13-15-24(36-11)20(23)3)27(35)21-16-19(2)17-22(18-21)31-37-29(7,8)30(9,10)38-31;1-7-20(23(4,5)6)27(22(29)17-9-15(3)11-19(13-17)25(32)33)26-21(28)16-8-14(2)10-18(12-16)24(30)31;1-6-16-17(8-7-9-18(16)29-5)19(25)23-24(21(2,3)4)20(26)14-10-12-15(13-11-14)22(27)28/h16-17,19-22,29H,15,18H2,1-14H3,(H,39,41);13-18,25H,12H2,1-11H3,(H,32,34);8-13,20,30-33H,7H2,1-6H3,(H,26,28);7-13,27-28H,6H2,1-5H3,(H,23,25)/t;25-;20-;/m.11./s1.

What are the key properties of [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide?

[3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide has a molecular weight of 2007.36 g/mol, XLogP of 12.93, 24 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide is sourced from PubChem (CID 159679555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).