[(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]butyl]boronic acid

C29H45BN4O8 — CID 45485699

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]butyl]boronic acid
SMILESCCC[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/C29H45BN4O8/c1-8-11-22(30(39)40)31-24(35)21-14-20(41-27(38)33-15-18-12-9-10-13-19(18)16-33)17-34(21)25(36)23(28(2,3)4)32-26(37)42-29(5,6)7/h9-10,12-13,20-23,39-40H,8,11,14-17H2,1-7H3,(H,31,35)(H,32,37)/t20-,21+,22+,23-/m1/s1
InChIKeyGIAAXWYSWCBMBJ-WZYRSQIMSA-N
MW588.51 g/mol
LogP2.34
Rot. Bonds8

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]butyl]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]butyl]boronic acid (PubChem CID 45485699) has the molecular formula C29H45BN4O8 and a molecular weight of 588.51 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]butyl]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]butyl]boronic acid
PubChem CID45485699
Molecular FormulaC29H45BN4O8
Molecular Weight588.51 g/mol
Exact Mass588.33
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]butyl]boronic acid
SMILESCCC[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/C29H45BN4O8/c1-8-11-22(30(39)40)31-24(35)21-14-20(41-27(38)33-15-18-12-9-10-13-19(18)16-33)17-34(21)25(36)23(28(2,3)4)32-26(37)42-29(5,6)7/h9-10,12-13,20-23,39-40H,8,11,14-17H2,1-7H3,(H,31,35)(H,32,37)/t20-,21+,22+,23-/m1/s1
InChIKeyGIAAXWYSWCBMBJ-WZYRSQIMSA-N
XLogP2.34
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.51
LogP ≤ 52.34
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]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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butyl]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]butyl]boronic acid (CID 45485699) 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]butyl]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]butyl]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]butyl]boronic acid is CCC[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]butyl]boronic acid?
The InChIKey is GIAAXWYSWCBMBJ-WZYRSQIMSA-N. The full InChI is InChI=1S/C29H45BN4O8/c1-8-11-22(30(39)40)31-24(35)21-14-20(41-27(38)33-15-18-12-9-10-13-19(18)16-33)17-34(21)25(36)23(28(2,3)4)32-26(37)42-29(5,6)7/h9-10,12-13,20-23,39-40H,8,11,14-17H2,1-7H3,(H,31,35)(H,32,37)/t20-,21+,22+,23-/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]butyl]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]butyl]boronic acid has a molecular weight of 588.51 g/mol, XLogP of 2.34, 8 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]butyl]boronic acid is sourced from PubChem (CID 45485699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).