bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane

C79H113B3N6O15 — CID 159839822

IUPACbis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane
SMILESC.CC[C@@H](N(NC(=O)c1cccc(OC)c1C)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(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
InChIInChI=1S/C30H43BN2O5.2C24H33BN2O5.CH4/c1-12-25(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;2*1-8-21(24(4,5)6)27(23(29)17-12-15(2)13-18(14-17)25(30)31)26-22(28)19-10-9-11-20(32-7)16(19)3;/h13-18,25H,12H2,1-11H3,(H,32,34);2*9-14,21,30-31H,8H2,1-7H3,(H,26,28);1H4/t25-;2*21-;/m111./s1
InChIKeyNONOREQSWSOYRB-LVFDRHGKSA-N
MW1419.24 g/mol
LogP11.07
Rot. Bonds18

About bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane

bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane (PubChem CID 159839822) has the molecular formula C79H113B3N6O15 and a molecular weight of 1419.24 g/mol. Its IUPAC name is bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane.

Molecular Properties

Compound Namebis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane
PubChem CID159839822
Molecular FormulaC79H113B3N6O15
Molecular Weight1419.24 g/mol
Exact Mass1418.85
IUPAC Namebis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane
SMILESC.CC[C@@H](N(NC(=O)c1cccc(OC)c1C)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(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
InChIInChI=1S/C30H43BN2O5.2C24H33BN2O5.CH4/c1-12-25(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;2*1-8-21(24(4,5)6)27(23(29)17-12-15(2)13-18(14-17)25(30)31)26-22(28)19-10-9-11-20(32-7)16(19)3;/h13-18,25H,12H2,1-11H3,(H,32,34);2*9-14,21,30-31H,8H2,1-7H3,(H,26,28);1H4/t25-;2*21-;/m111./s1
InChIKeyNONOREQSWSOYRB-LVFDRHGKSA-N
XLogP11.07
TPSA275.30 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001419.24
LogP ≤ 511.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane?
The IUPAC name of bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane (CID 159839822) is bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane.
What is the SMILES notation for bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane?
The canonical SMILES for bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane is C.CC[C@@H](N(NC(=O)c1cccc(OC)c1C)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(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.
What is the InChIKey of bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane?
The InChIKey is NONOREQSWSOYRB-LVFDRHGKSA-N. The full InChI is InChI=1S/C30H43BN2O5.2C24H33BN2O5.CH4/c1-12-25(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;2*1-8-21(24(4,5)6)27(23(29)17-12-15(2)13-18(14-17)25(30)31)26-22(28)19-10-9-11-20(32-7)16(19)3;/h13-18,25H,12H2,1-11H3,(H,32,34);2*9-14,21,30-31H,8H2,1-7H3,(H,26,28);1H4/t25-;2*21-;/m111./s1.
What are the key properties of bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane?
bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane has a molecular weight of 1419.24 g/mol, XLogP of 11.07, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);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;methane is sourced from PubChem (CID 159839822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).