(4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C69H84B2IN9O13 — CID 157374660

IUPAC(4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(I)cc2[nH]1)C(C)C.OB(O)c1ccc(B(O)O)cc1
InChIInChI=1S/C44H52N6O6.C19H24IN3O3.C6H8B2O4/c1-25(2)31(23-39(51)55-5)43(53)49-19-7-9-37(49)41-45-33-17-15-29(21-35(33)47-41)27-11-13-28(14-12-27)30-16-18-34-36(22-30)48-42(46-34)38-10-8-20-50(38)44(54)32(26(3)4)24-40(52)56-6;1-11(2)13(10-17(24)26-3)19(25)23-8-4-5-16(23)18-21-14-7-6-12(20)9-15(14)22-18;9-7(10)5-1-2-6(4-3-5)8(11)12/h11-18,21-22,25-26,31-32,37-38H,7-10,19-20,23-24H2,1-6H3,(H,45,47)(H,46,48);6-7,9,11,13,16H,4-5,8,10H2,1-3H3,(H,21,22);1-4,9-12H/t31-,32-,37-,38-;13-,16-;/m00./s1
InChIKeyBKEHCIXRVLSVNU-SHMVMIFQSA-N
MW1396.01 g/mol
LogP8.48
Rot. Bonds19

About (4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

(4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 157374660) has the molecular formula C69H84B2IN9O13 and a molecular weight of 1396.01 g/mol. Its IUPAC name is (4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Name(4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID157374660
Molecular FormulaC69H84B2IN9O13
Molecular Weight1396.01 g/mol
Exact Mass1395.54
IUPAC Name(4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(I)cc2[nH]1)C(C)C.OB(O)c1ccc(B(O)O)cc1
InChIInChI=1S/C44H52N6O6.C19H24IN3O3.C6H8B2O4/c1-25(2)31(23-39(51)55-5)43(53)49-19-7-9-37(49)41-45-33-17-15-29(21-35(33)47-41)27-11-13-28(14-12-27)30-16-18-34-36(22-30)48-42(46-34)38-10-8-20-50(38)44(54)32(26(3)4)24-40(52)56-6;1-11(2)13(10-17(24)26-3)19(25)23-8-4-5-16(23)18-21-14-7-6-12(20)9-15(14)22-18;9-7(10)5-1-2-6(4-3-5)8(11)12/h11-18,21-22,25-26,31-32,37-38H,7-10,19-20,23-24H2,1-6H3,(H,45,47)(H,46,48);6-7,9,11,13,16H,4-5,8,10H2,1-3H3,(H,21,22);1-4,9-12H/t31-,32-,37-,38-;13-,16-;/m00./s1
InChIKeyBKEHCIXRVLSVNU-SHMVMIFQSA-N
XLogP8.48
TPSA306.79 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001396.01
LogP ≤ 58.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of (4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 157374660) is (4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for (4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for (4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(I)cc2[nH]1)C(C)C.OB(O)c1ccc(B(O)O)cc1.
What is the InChIKey of (4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is BKEHCIXRVLSVNU-SHMVMIFQSA-N. The full InChI is InChI=1S/C44H52N6O6.C19H24IN3O3.C6H8B2O4/c1-25(2)31(23-39(51)55-5)43(53)49-19-7-9-37(49)41-45-33-17-15-29(21-35(33)47-41)27-11-13-28(14-12-27)30-16-18-34-36(22-30)48-42(46-34)38-10-8-20-50(38)44(54)32(26(3)4)24-40(52)56-6;1-11(2)13(10-17(24)26-3)19(25)23-8-4-5-16(23)18-21-14-7-6-12(20)9-15(14)22-18;9-7(10)5-1-2-6(4-3-5)8(11)12/h11-18,21-22,25-26,31-32,37-38H,7-10,19-20,23-24H2,1-6H3,(H,45,47)(H,46,48);6-7,9,11,13,16H,4-5,8,10H2,1-3H3,(H,21,22);1-4,9-12H/t31-,32-,37-,38-;13-,16-;/m00./s1.
What are the key properties of (4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
(4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 1396.01 g/mol, XLogP of 8.48, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4-boronophenyl)boronic acid;methyl (3S)-3-[(2S)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 157374660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).