[(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate

C38H57BBrN3O7 — CID 54751858

IUPAC[(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Br)c3C2)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCB1C2CCCC1CCC2)C(C)(C)C
InChIInChI=1S/C38H57BBrN3O7/c1-37(2,3)32(41-35(46)49-24-38(4,5)18-7-8-19-39-26-13-10-14-27(39)16-11-15-26)33(44)43-22-28(20-31(43)34(45)48-6)50-36(47)42-21-25-12-9-17-30(40)29(25)23-42/h9,12,17,26-28,31-32H,7-8,10-11,13-16,18-24H2,1-6H3,(H,41,46)/t26?,27?,28-,31+,32-/m1/s1
InChIKeyVPRNLCMTOMDDDR-VVZRJQIISA-N
MW758.60 g/mol
LogP7.98
Rot. Bonds11

About [(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate (PubChem CID 54751858) has the molecular formula C38H57BBrN3O7 and a molecular weight of 758.60 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate
PubChem CID54751858
Molecular FormulaC38H57BBrN3O7
Molecular Weight758.60 g/mol
Exact Mass757.35
IUPAC Name[(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Br)c3C2)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCB1C2CCCC1CCC2)C(C)(C)C
InChIInChI=1S/C38H57BBrN3O7/c1-37(2,3)32(41-35(46)49-24-38(4,5)18-7-8-19-39-26-13-10-14-27(39)16-11-15-26)33(44)43-22-28(20-31(43)34(45)48-6)50-36(47)42-21-25-12-9-17-30(40)29(25)23-42/h9,12,17,26-28,31-32H,7-8,10-11,13-16,18-24H2,1-6H3,(H,41,46)/t26?,27?,28-,31+,32-/m1/s1
InChIKeyVPRNLCMTOMDDDR-VVZRJQIISA-N
XLogP7.98
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.60
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

(2S)-2-[[6-[2-[(3R,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]carbonylamino]-3,3-dimethylbutanoic acid
CID 54752042
[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 59856453
[(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 45379617
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
[(3R)-5-[(3S)-3-(2,2-dimethylhex-5-enoxycarbonylamino)-4,4-dimethyl-2-oxopentyl]-1-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 91456494
[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68799027
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 58001536
[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25255303
(2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid
CID 158615302
methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 145379361
[(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 44550937
methyl (2S,4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 145379305

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate (CID 54751858) is [(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Br)c3C2)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCB1C2CCCC1CCC2)C(C)(C)C.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is VPRNLCMTOMDDDR-VVZRJQIISA-N. The full InChI is InChI=1S/C38H57BBrN3O7/c1-37(2,3)32(41-35(46)49-24-38(4,5)18-7-8-19-39-26-13-10-14-27(39)16-11-15-26)33(44)43-22-28(20-31(43)34(45)48-6)50-36(47)42-21-25-12-9-17-30(40)29(25)23-42/h9,12,17,26-28,31-32H,7-8,10-11,13-16,18-24H2,1-6H3,(H,41,46)/t26?,27?,28-,31+,32-/m1/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 758.60 g/mol, XLogP of 7.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 54751858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).