(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid

C72H94BBrN8O10 — CID 159083285

IUPAC(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cccc1B(O)O.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H46N4O4.C27H34BrN3O2.C9H14BNO4/c1-26(23-27-15-17-28(18-16-27)31-14-9-20-40(31)35(42)44-36(2,3)4)24-33(41)38-19-8-11-29(25-38)34-37-30-12-6-7-13-32(30)39(34)21-10-22-43-5;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h6-7,9,12-18,20,26,29H,8,10-11,19,21-25H2,1-5H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;4-6,13-14H,1-3H3/t26-,29-;20-,22-;/m11./s1
InChIKeyKBCXGQASQRNLPF-RJTKJTCLSA-N
MW1322.31 g/mol
LogP13.06
Rot. Bonds20

About (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid

(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid (PubChem CID 159083285) has the molecular formula C72H94BBrN8O10 and a molecular weight of 1322.31 g/mol. Its IUPAC name is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid.

Molecular Properties

Compound Name(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
PubChem CID159083285
Molecular FormulaC72H94BBrN8O10
Molecular Weight1322.31 g/mol
Exact Mass1320.64
IUPAC Name(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cccc1B(O)O.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H46N4O4.C27H34BrN3O2.C9H14BNO4/c1-26(23-27-15-17-28(18-16-27)31-14-9-20-40(31)35(42)44-36(2,3)4)24-33(41)38-19-8-11-29(25-38)34-37-30-12-6-7-13-32(30)39(34)21-10-22-43-5;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h6-7,9,12-18,20,26,29H,8,10-11,19,21-25H2,1-5H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;4-6,13-14H,1-3H3/t26-,29-;20-,22-;/m11./s1
InChIKeyKBCXGQASQRNLPF-RJTKJTCLSA-N
XLogP13.06
TPSA197.64 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.31
LogP ≤ 513.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid with MolForge

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Related Compounds

tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate
CID 66791529
(3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane
CID 157305114
(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one
CID 157406148
methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 157739100
3-Benzyl-5-bromo-2,3-dimethylisoindol-1-one;3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dimethylisoindol-1-one;tert-butyl 1-benzyl-6-bromo-1-methyl-3-oxoisoindole-2-carboxylate
CID 158039388
CID 158346220
CID 158346220
(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one
CID 158432133
CID 158817028
CID 158817028
(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one
CID 159058308
(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 159064214
(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane
CID 159211475
(3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate
CID 159224691

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
The IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid (CID 159083285) is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid.
What is the SMILES notation for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
The canonical SMILES for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid is CC(C)(C)OC(=O)n1cccc1B(O)O.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
The InChIKey is KBCXGQASQRNLPF-RJTKJTCLSA-N. The full InChI is InChI=1S/C36H46N4O4.C27H34BrN3O2.C9H14BNO4/c1-26(23-27-15-17-28(18-16-27)31-14-9-20-40(31)35(42)44-36(2,3)4)24-33(41)38-19-8-11-29(25-38)34-37-30-12-6-7-13-32(30)39(34)21-10-22-43-5;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h6-7,9,12-18,20,26,29H,8,10-11,19,21-25H2,1-5H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;4-6,13-14H,1-3H3/t26-,29-;20-,22-;/m11./s1.
What are the key properties of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid has a molecular weight of 1322.31 g/mol, XLogP of 13.06, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid is sourced from PubChem (CID 159083285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).