[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C30H42BFN4O8 — CID 25221719

IUPAC[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)NC1CCCOB1O
InChIInChI=1S/C30H42BFN4O8/c1-30(2,3)25(34-28(39)43-19-9-4-5-10-19)27(38)36-16-20(14-23(36)26(37)33-24-12-7-13-42-31(24)41)44-29(40)35-15-18-8-6-11-22(32)21(18)17-35/h6,8,11,19-20,23-25,41H,4-5,7,9-10,12-17H2,1-3H3,(H,33,37)(H,34,39)/t20-,23+,24?,25-/m1/s1
InChIKeySRDQASAEUIHUPK-LVZIWVBMSA-N
MW616.50 g/mol
LogP2.65
Rot. Bonds6

About [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 25221719) has the molecular formula C30H42BFN4O8 and a molecular weight of 616.50 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID25221719
Molecular FormulaC30H42BFN4O8
Molecular Weight616.50 g/mol
Exact Mass616.31
IUPAC Name[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)NC1CCCOB1O
InChIInChI=1S/C30H42BFN4O8/c1-30(2,3)25(34-28(39)43-19-9-4-5-10-19)27(38)36-16-20(14-23(36)26(37)33-24-12-7-13-42-31(24)41)44-29(40)35-15-18-8-6-11-22(32)21(18)17-35/h6,8,11,19-20,23-25,41H,4-5,7,9-10,12-17H2,1-3H3,(H,33,37)(H,34,39)/t20-,23+,24?,25-/m1/s1
InChIKeySRDQASAEUIHUPK-LVZIWVBMSA-N
XLogP2.65
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.50
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 25221719) is [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)NC1CCCOB1O.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is SRDQASAEUIHUPK-LVZIWVBMSA-N. The full InChI is InChI=1S/C30H42BFN4O8/c1-30(2,3)25(34-28(39)43-19-9-4-5-10-19)27(38)36-16-20(14-23(36)26(37)33-24-12-7-13-42-31(24)41)44-29(40)35-15-18-8-6-11-22(32)21(18)17-35/h6,8,11,19-20,23-25,41H,4-5,7,9-10,12-17H2,1-3H3,(H,33,37)(H,34,39)/t20-,23+,24?,25-/m1/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 616.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 25221719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).