[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid

C28H43BN4O8 — CID 45485698

IUPAC[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)B(O)O
InChIInChI=1S/C28H43BN4O8/c1-8-21(29(38)39)30-23(34)20-13-19(40-26(37)32-14-17-11-9-10-12-18(17)15-32)16-33(20)24(35)22(27(2,3)4)31-25(36)41-28(5,6)7/h9-12,19-22,38-39H,8,13-16H2,1-7H3,(H,30,34)(H,31,36)/t19-,20+,21+,22-/m1/s1
InChIKeyINGUZLVLPBPZSG-CLAROIROSA-N
MW574.48 g/mol
LogP1.95
Rot. Bonds7

About [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid

[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid (PubChem CID 45485698) has the molecular formula C28H43BN4O8 and a molecular weight of 574.48 g/mol. Its IUPAC name is [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid
PubChem CID45485698
Molecular FormulaC28H43BN4O8
Molecular Weight574.48 g/mol
Exact Mass574.32
IUPAC Name[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)B(O)O
InChIInChI=1S/C28H43BN4O8/c1-8-21(29(38)39)30-23(34)20-13-19(40-26(37)32-14-17-11-9-10-12-18(17)15-32)16-33(20)24(35)22(27(2,3)4)31-25(36)41-28(5,6)7/h9-12,19-22,38-39H,8,13-16H2,1-7H3,(H,30,34)(H,31,36)/t19-,20+,21+,22-/m1/s1
InChIKeyINGUZLVLPBPZSG-CLAROIROSA-N
XLogP1.95
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.48
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid (CID 45485698) is [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid is CC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OC(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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid?
The InChIKey is INGUZLVLPBPZSG-CLAROIROSA-N. The full InChI is InChI=1S/C28H43BN4O8/c1-8-21(29(38)39)30-23(34)20-13-19(40-26(37)32-14-17-11-9-10-12-18(17)15-32)16-33(20)24(35)22(27(2,3)4)31-25(36)41-28(5,6)7/h9-12,19-22,38-39H,8,13-16H2,1-7H3,(H,30,34)(H,31,36)/t19-,20+,21+,22-/m1/s1.
What are the key properties of [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid?
[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid has a molecular weight of 574.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid is sourced from PubChem (CID 45485698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).