(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid

C46H60BBrN6O14S2 — CID 161321873

IUPAC(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](COc2ccnc(-c3cccs3)c2)C[C@H]1C(=O)O)C(C)(C)C.COC(=O)N[C@H](C(=O)N1C[C@H](COc2ccnc(Br)c2)C[C@H]1C(=O)O)C(C)(C)C.OB(O)c1cccs1
InChIInChI=1S/C23H29N3O6S.C19H26BrN3O6.C4H5BO2S/c1-23(2,3)19(25-22(30)31-4)20(27)26-12-14(10-17(26)21(28)29)13-32-15-7-8-24-16(11-15)18-6-5-9-33-18;1-19(2,3)15(22-18(27)28-4)16(24)23-9-11(7-13(23)17(25)26)10-29-12-5-6-21-14(20)8-12;6-5(7)4-2-1-3-8-4/h5-9,11,14,17,19H,10,12-13H2,1-4H3,(H,25,30)(H,28,29);5-6,8,11,13,15H,7,9-10H2,1-4H3,(H,22,27)(H,25,26);1-3,6-7H/t14-,17+,19-;11-,13+,15-;/m11./s1
InChIKeyVKGCXADRFCDUJW-VMFYJZCBSA-N
MW1075.86 g/mol
LogP4.98
Rot. Bonds14

About (2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid

(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid (PubChem CID 161321873) has the molecular formula C46H60BBrN6O14S2 and a molecular weight of 1075.86 g/mol. Its IUPAC name is (2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid
PubChem CID161321873
Molecular FormulaC46H60BBrN6O14S2
Molecular Weight1075.86 g/mol
Exact Mass1074.29
IUPAC Name(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](COc2ccnc(-c3cccs3)c2)C[C@H]1C(=O)O)C(C)(C)C.COC(=O)N[C@H](C(=O)N1C[C@H](COc2ccnc(Br)c2)C[C@H]1C(=O)O)C(C)(C)C.OB(O)c1cccs1
InChIInChI=1S/C23H29N3O6S.C19H26BrN3O6.C4H5BO2S/c1-23(2,3)19(25-22(30)31-4)20(27)26-12-14(10-17(26)21(28)29)13-32-15-7-8-24-16(11-15)18-6-5-9-33-18;1-19(2,3)15(22-18(27)28-4)16(24)23-9-11(7-13(23)17(25)26)10-29-12-5-6-21-14(20)8-12;6-5(7)4-2-1-3-8-4/h5-9,11,14,17,19H,10,12-13H2,1-4H3,(H,25,30)(H,28,29);5-6,8,11,13,15H,7,9-10H2,1-4H3,(H,22,27)(H,25,26);1-3,6-7H/t14-,17+,19-;11-,13+,15-;/m11./s1
InChIKeyVKGCXADRFCDUJW-VMFYJZCBSA-N
XLogP4.98
TPSA276.58 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.86
LogP ≤ 54.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 23595455
(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 58868631
1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid
CID 22250190
1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 23595173
methyl N-[1-[4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595436
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593974
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 58593832
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
CID 70266282
(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 70642811
(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 168976254
bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane
CID 143734988
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid?
The IUPAC name of (2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid (CID 161321873) is (2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid.
What is the SMILES notation for (2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid?
The canonical SMILES for (2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid is COC(=O)N[C@H](C(=O)N1C[C@H](COc2ccnc(-c3cccs3)c2)C[C@H]1C(=O)O)C(C)(C)C.COC(=O)N[C@H](C(=O)N1C[C@H](COc2ccnc(Br)c2)C[C@H]1C(=O)O)C(C)(C)C.OB(O)c1cccs1.
What is the InChIKey of (2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid?
The InChIKey is VKGCXADRFCDUJW-VMFYJZCBSA-N. The full InChI is InChI=1S/C23H29N3O6S.C19H26BrN3O6.C4H5BO2S/c1-23(2,3)19(25-22(30)31-4)20(27)26-12-14(10-17(26)21(28)29)13-32-15-7-8-24-16(11-15)18-6-5-9-33-18;1-19(2,3)15(22-18(27)28-4)16(24)23-9-11(7-13(23)17(25)26)10-29-12-5-6-21-14(20)8-12;6-5(7)4-2-1-3-8-4/h5-9,11,14,17,19H,10,12-13H2,1-4H3,(H,25,30)(H,28,29);5-6,8,11,13,15H,7,9-10H2,1-4H3,(H,22,27)(H,25,26);1-3,6-7H/t14-,17+,19-;11-,13+,15-;/m11./s1.
What are the key properties of (2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid?
(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid has a molecular weight of 1075.86 g/mol, XLogP of 4.98, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid is sourced from PubChem (CID 161321873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).