[(1R)-2-cyclobutyl-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]ethyl]boronic acid

C31H47BN4O8 — CID 45485700

IUPAC[(1R)-2-cyclobutyl-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]ethyl]boronic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(=O)N[C@@H](CC1CCC1)B(O)O)C(C)(C)C
InChIInChI=1S/C31H47BN4O8/c1-30(2,3)25(34-28(39)44-31(4,5)6)27(38)36-18-22(43-29(40)35-16-20-12-7-8-13-21(20)17-35)15-23(36)26(37)33-24(32(41)42)14-19-10-9-11-19/h7-8,12-13,19,22-25,41-42H,9-11,14-18H2,1-6H3,(H,33,37)(H,34,39)/t22-,23+,24+,25-/m1/s1
InChIKeyHCGNMVLFPZQVLL-WSOYEBOPSA-N
MW614.55 g/mol
LogP2.73
Rot. Bonds8

About [(1R)-2-cyclobutyl-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]ethyl]boronic acid

[(1R)-2-cyclobutyl-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]ethyl]boronic acid (PubChem CID 45485700) has the molecular formula C31H47BN4O8 and a molecular weight of 614.55 g/mol. Its IUPAC name is [(1R)-2-cyclobutyl-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]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-cyclobutyl-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]ethyl]boronic acid
PubChem CID45485700
Molecular FormulaC31H47BN4O8
Molecular Weight614.55 g/mol
Exact Mass614.35
IUPAC Name[(1R)-2-cyclobutyl-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]ethyl]boronic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(=O)N[C@@H](CC1CCC1)B(O)O)C(C)(C)C
InChIInChI=1S/C31H47BN4O8/c1-30(2,3)25(34-28(39)44-31(4,5)6)27(38)36-18-22(43-29(40)35-16-20-12-7-8-13-21(20)17-35)15-23(36)26(37)33-24(32(41)42)14-19-10-9-11-19/h7-8,12-13,19,22-25,41-42H,9-11,14-18H2,1-6H3,(H,33,37)(H,34,39)/t22-,23+,24+,25-/m1/s1
InChIKeyHCGNMVLFPZQVLL-WSOYEBOPSA-N
XLogP2.73
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.55
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R)-2-cyclobutyl-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]ethyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-cyclobutyl-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]ethyl]boronic acid?
The IUPAC name of [(1R)-2-cyclobutyl-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]ethyl]boronic acid (CID 45485700) is [(1R)-2-cyclobutyl-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]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-cyclobutyl-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]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-cyclobutyl-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]ethyl]boronic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(=O)N[C@@H](CC1CCC1)B(O)O)C(C)(C)C.
What is the InChIKey of [(1R)-2-cyclobutyl-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]ethyl]boronic acid?
The InChIKey is HCGNMVLFPZQVLL-WSOYEBOPSA-N. The full InChI is InChI=1S/C31H47BN4O8/c1-30(2,3)25(34-28(39)44-31(4,5)6)27(38)36-18-22(43-29(40)35-16-20-12-7-8-13-21(20)17-35)15-23(36)26(37)33-24(32(41)42)14-19-10-9-11-19/h7-8,12-13,19,22-25,41-42H,9-11,14-18H2,1-6H3,(H,33,37)(H,34,39)/t22-,23+,24+,25-/m1/s1.
What are the key properties of [(1R)-2-cyclobutyl-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]ethyl]boronic acid?
[(1R)-2-cyclobutyl-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]ethyl]boronic acid has a molecular weight of 614.55 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-cyclobutyl-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]ethyl]boronic acid is sourced from PubChem (CID 45485700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).