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

C30H45BN4O8 — CID 24862874

IUPAC[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)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)C1CCCCC1)B(O)O
InChIInChI=1S/C30H45BN4O8/c1-5-24(31(40)41)32-26(36)23-15-22(42-29(39)34-16-20-13-9-10-14-21(20)17-34)18-35(23)27(37)25(19-11-7-6-8-12-19)33-28(38)43-30(2,3)4/h9-10,13-14,19,22-25,40-41H,5-8,11-12,15-18H2,1-4H3,(H,32,36)(H,33,38)/t22-,23+,24+,25+/m1/s1
InChIKeyUNXBJELBFJOEJW-ROHNOIKCSA-N
MW600.52 g/mol
LogP2.49
Rot. Bonds8

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

[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid (PubChem CID 24862874) has the molecular formula C30H45BN4O8 and a molecular weight of 600.52 g/mol. Its IUPAC name is [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid
PubChem CID24862874
Molecular FormulaC30H45BN4O8
Molecular Weight600.52 g/mol
Exact Mass600.33
IUPAC Name[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)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)C1CCCCC1)B(O)O
InChIInChI=1S/C30H45BN4O8/c1-5-24(31(40)41)32-26(36)23-15-22(42-29(39)34-16-20-13-9-10-14-21(20)17-34)18-35(23)27(37)25(19-11-7-6-8-12-19)33-28(38)43-30(2,3)4/h9-10,13-14,19,22-25,40-41H,5-8,11-12,15-18H2,1-4H3,(H,32,36)(H,33,38)/t22-,23+,24+,25+/m1/s1
InChIKeyUNXBJELBFJOEJW-ROHNOIKCSA-N
XLogP2.49
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.52
LogP ≤ 52.49
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)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)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)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid (CID 24862874) is [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)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)C1CCCCC1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid?
The InChIKey is UNXBJELBFJOEJW-ROHNOIKCSA-N. The full InChI is InChI=1S/C30H45BN4O8/c1-5-24(31(40)41)32-26(36)23-15-22(42-29(39)34-16-20-13-9-10-14-21(20)17-34)18-35(23)27(37)25(19-11-7-6-8-12-19)33-28(38)43-30(2,3)4/h9-10,13-14,19,22-25,40-41H,5-8,11-12,15-18H2,1-4H3,(H,32,36)(H,33,38)/t22-,23+,24+,25+/m1/s1.
What are the key properties of [(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid?
[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid has a molecular weight of 600.52 g/mol, XLogP of 2.49, 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)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid is sourced from PubChem (CID 24862874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).