[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid

C35H56BFN6O9S — CID 24862947

About [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid

[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid (PubChem CID 24862947) has the molecular formula C35H56BFN6O9S and a molecular weight of 766.74 g/mol. Its IUPAC name is [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid
• PubChem CID: 24862947
• Molecular Formula: C35H56BFN6O9S
• Molecular Weight: 766.74 g/mol
• Exact Mass: 766.39
• IUPAC Name: [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1)B(O)O
• InChI: InChI=1S/C35H56BFN6O9S/c1-7-12-29(36(48)49)39-31(44)27-17-24(52-34(47)42-18-23-15-11-16-26(37)25(23)20-42)19-43(27)32(45)30(22-13-9-8-10-14-22)40-33(46)38-28(35(2,3)4)21-41(5)53(6,50)51/h11,15-16,22,24,27-30,48-49H,7-10,12-14,17-21H2,1-6H3,(H,39,44)(H2,38,40,46)/t24-,27+,28-,29+,30+/m1/s1
• InChIKey: YQICFWVJGUYFBF-AZTRSOTFSA-N
• XLogP: 2.10
• TPSA: 197.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	766.74
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid (CID 24862947) is [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid is CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1)B(O)O.

What is the InChIKey of [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid?

The InChIKey is YQICFWVJGUYFBF-AZTRSOTFSA-N. The full InChI is InChI=1S/C35H56BFN6O9S/c1-7-12-29(36(48)49)39-31(44)27-17-24(52-34(47)42-18-23-15-11-16-26(37)25(23)20-42)19-43(27)32(45)30(22-13-9-8-10-14-22)40-33(46)38-28(35(2,3)4)21-41(5)53(6,50)51/h11,15-16,22,24,27-30,48-49H,7-10,12-14,17-21H2,1-6H3,(H,39,44)(H2,38,40,46)/t24-,27+,28-,29+,30+/m1/s1.

What are the key properties of [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid?

[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid has a molecular weight of 766.74 g/mol, XLogP of 2.10, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 24862947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).