[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid

C33H55BN6O9S — CID 44626373

IUPAC[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)B(O)O
InChIInChI=1S/C33H55BN6O9S/c1-10-13-26(34(45)46)36-28(41)24-16-23(49-31(44)39-17-21-14-11-12-15-22(21)18-39)19-40(24)29(42)27(33(5,6)7)37-30(43)35-25(32(2,3)4)20-38(8)50(9,47)48/h11-12,14-15,23-27,45-46H,10,13,16-20H2,1-9H3,(H,36,41)(H2,35,37,43)/t23-,24+,25-,26+,27-/m1/s1
InChIKeyCHTLBJKPOFWGCI-JGWHWLOXSA-N
MW722.72 g/mol
LogP1.43
Rot. Bonds12

About [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid

[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid (PubChem CID 44626373) has the molecular formula C33H55BN6O9S and a molecular weight of 722.72 g/mol. Its IUPAC name is [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
PubChem CID44626373
Molecular FormulaC33H55BN6O9S
Molecular Weight722.72 g/mol
Exact Mass722.38
IUPAC Name[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)B(O)O
InChIInChI=1S/C33H55BN6O9S/c1-10-13-26(34(45)46)36-28(41)24-16-23(49-31(44)39-17-21-14-11-12-15-22(21)18-39)19-40(24)29(42)27(33(5,6)7)37-30(43)35-25(32(2,3)4)20-38(8)50(9,47)48/h11-12,14-15,23-27,45-46H,10,13,16-20H2,1-9H3,(H,36,41)(H2,35,37,43)/t23-,24+,25-,26+,27-/m1/s1
InChIKeyCHTLBJKPOFWGCI-JGWHWLOXSA-N
XLogP1.43
TPSA197.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.72
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid (CID 44626373) is [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid is CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The InChIKey is CHTLBJKPOFWGCI-JGWHWLOXSA-N. The full InChI is InChI=1S/C33H55BN6O9S/c1-10-13-26(34(45)46)36-28(41)24-16-23(49-31(44)39-17-21-14-11-12-15-22(21)18-39)19-40(24)29(42)27(33(5,6)7)37-30(43)35-25(32(2,3)4)20-38(8)50(9,47)48/h11-12,14-15,23-27,45-46H,10,13,16-20H2,1-9H3,(H,36,41)(H2,35,37,43)/t23-,24+,25-,26+,27-/m1/s1.
What are the key properties of [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid has a molecular weight of 722.72 g/mol, XLogP of 1.43, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 44626373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).