(3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid

C103H129BBrN15O12 — CID 159563367

About (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid

(3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid (PubChem CID 159563367) has the molecular formula C103H129BBrN15O12 and a molecular weight of 1859.97 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid
• PubChem CID: 159563367
• Molecular Formula: C103H129BBrN15O12
• Molecular Weight: 1859.97 g/mol
• Exact Mass: 1857.92
• IUPAC Name: (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccncc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccncc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccccc4)cc3)C2)nc2ccncc21.OB(O)c1ccccc1
• InChI: InChI=1S/C36H45N5O4.C31H37N5O2.C30H40BrN5O4.C6H7BO2/c1-36(2,3)45-35(43)38-30(22-26-13-15-28(16-14-26)27-10-6-5-7-11-27)23-33(42)40-19-8-12-29(25-40)34-39-31-17-18-37-24-32(31)41(34)20-9-21-44-4;1-38-18-6-17-36-29-21-33-15-14-28(29)34-31(36)26-9-5-16-35(22-26)30(37)20-27(32)19-23-10-12-25(13-11-23)24-7-3-2-4-8-24;1-30(2,3)40-29(38)33-24(17-21-8-10-23(31)11-9-21)18-27(37)35-14-5-7-22(20-35)28-34-25-12-13-32-19-26(25)36(28)15-6-16-39-4;8-7(9)6-4-2-1-3-5-6/h5-7,10-11,13-18,24,29-30H,8-9,12,19-23,25H2,1-4H3,(H,38,43);2-4,7-8,10-15,21,26-27H,5-6,9,16-20,22,32H2,1H3;8-13,19,22,24H,5-7,14-18,20H2,1-4H3,(H,33,38);1-5,8-9H/t29-,30-;26-,27-;22-,24-;/m111./s1
• InChIKey: MGXBSWZMUZTGRX-YTPKIDMTSA-N
• XLogP: 16.00
• TPSA: 323.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.97
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?

The IUPAC name of (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid (CID 159563367) is (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid.

What is the SMILES notation for (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?

The canonical SMILES for (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccncc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccncc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccccc4)cc3)C2)nc2ccncc21.OB(O)c1ccccc1.

What is the InChIKey of (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?

The InChIKey is MGXBSWZMUZTGRX-YTPKIDMTSA-N. The full InChI is InChI=1S/C36H45N5O4.C31H37N5O2.C30H40BrN5O4.C6H7BO2/c1-36(2,3)45-35(43)38-30(22-26-13-15-28(16-14-26)27-10-6-5-7-11-27)23-33(42)40-19-8-12-29(25-40)34-39-31-17-18-37-24-32(31)41(34)20-9-21-44-4;1-38-18-6-17-36-29-21-33-15-14-28(29)34-31(36)26-9-5-16-35(22-26)30(37)20-27(32)19-23-10-12-25(13-11-23)24-7-3-2-4-8-24;1-30(2,3)40-29(38)33-24(17-21-8-10-23(31)11-9-21)18-27(37)35-14-5-7-22(20-35)28-34-25-12-13-32-19-26(25)36(28)15-6-16-39-4;8-7(9)6-4-2-1-3-5-6/h5-7,10-11,13-18,24,29-30H,8-9,12,19-23,25H2,1-4H3,(H,38,43);2-4,7-8,10-15,21,26-27H,5-6,9,16-20,22,32H2,1H3;8-13,19,22,24H,5-7,14-18,20H2,1-4H3,(H,33,38);1-5,8-9H/t29-,30-;26-,27-;22-,24-;/m111./s1.

What are the key properties of (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?

(3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid has a molecular weight of 1859.97 g/mol, XLogP of 16.00, 32 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid is sourced from PubChem (CID 159563367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).