2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid

C85H149B3N6O24 — CID 157415761

About 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid (PubChem CID 157415761) has the molecular formula C85H149B3N6O24 and a molecular weight of 1671.58 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid
• PubChem CID: 157415761
• Molecular Formula: C85H149B3N6O24
• Molecular Weight: 1671.58 g/mol
• Exact Mass: 1671.09
• IUPAC Name: 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CCCN(C(=O)OC(C)(C)C)[C@H]1CN(C(=O)OC(C)(C)C)[C@@](CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)O)C1.CC(C)(C)OC(=O)CCCN(C(=O)OC(C)(C)C)[C@H]1CN(C(=O)OC(C)(C)C)[C@](CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)OCc2ccccc2)C1.NCCN[C@H]1CC[C@@](CCCCB(O)O)(C(=O)O)C1
• InChI: InChI=1S/C40H65BN2O10.C33H59BN2O10.C12H25BN2O4/c1-35(2,3)49-31(44)22-19-25-42(33(46)50-36(4,5)6)30-26-40(43(27-30)34(47)51-37(7,8)9,32(45)48-28-29-20-15-14-16-21-29)23-17-18-24-41-52-38(10,11)39(12,13)53-41;1-28(2,3)42-24(37)17-16-20-35(26(40)43-29(4,5)6)23-21-33(25(38)39,36(22-23)27(41)44-30(7,8)9)18-14-15-19-34-45-31(10,11)32(12,13)46-34;14-7-8-15-10-3-5-12(9-10,11(16)17)4-1-2-6-13(18)19/h14-16,20-21,30H,17-19,22-28H2,1-13H3;23H,14-22H2,1-13H3,(H,38,39);10,15,18-19H,1-9,14H2,(H,16,17)/t30-,40+;23-,33-;10-,12+/m110/s1
• InChIKey: BOVCWTPMNOZHEE-OKKINYBRSA-N
• XLogP: 14.34
• TPSA: 387.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1671.58
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid?

The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid (CID 157415761) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid is CC(C)(C)OC(=O)CCCN(C(=O)OC(C)(C)C)[C@H]1CN(C(=O)OC(C)(C)C)[C@@](CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)O)C1.CC(C)(C)OC(=O)CCCN(C(=O)OC(C)(C)C)[C@H]1CN(C(=O)OC(C)(C)C)[C@](CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)OCc2ccccc2)C1.NCCN[C@H]1CC[C@@](CCCCB(O)O)(C(=O)O)C1.

What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid?

The InChIKey is BOVCWTPMNOZHEE-OKKINYBRSA-N. The full InChI is InChI=1S/C40H65BN2O10.C33H59BN2O10.C12H25BN2O4/c1-35(2,3)49-31(44)22-19-25-42(33(46)50-36(4,5)6)30-26-40(43(27-30)34(47)51-37(7,8)9,32(45)48-28-29-20-15-14-16-21-29)23-17-18-24-41-52-38(10,11)39(12,13)53-41;1-28(2,3)42-24(37)17-16-20-35(26(40)43-29(4,5)6)23-21-33(25(38)39,36(22-23)27(41)44-30(7,8)9)18-14-15-19-34-45-31(10,11)32(12,13)46-34;14-7-8-15-10-3-5-12(9-10,11(16)17)4-1-2-6-13(18)19/h14-16,20-21,30H,17-19,22-28H2,1-13H3;23H,14-22H2,1-13H3,(H,38,39);10,15,18-19H,1-9,14H2,(H,16,17)/t30-,40+;23-,33-;10-,12+/m110/s1.

What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid?

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid has a molecular weight of 1671.58 g/mol, XLogP of 14.34, 33 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate;(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid;trans-(1R,3S)-3-(2-aminoethylamino)-1-(4-boronobutyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 157415761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).