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

C29H40BFN4O8 — CID 25255606

IUPAC[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3S)-2-hydroxyoxaborolan-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)N[C@@H]1CCOB1O
InChIInChI=1S/C29H40BFN4O8/c1-29(2,3)24(33-27(38)42-18-8-4-5-9-18)26(37)35-15-19(13-22(35)25(36)32-23-11-12-41-30(23)40)43-28(39)34-14-17-7-6-10-21(31)20(17)16-34/h6-7,10,18-19,22-24,40H,4-5,8-9,11-16H2,1-3H3,(H,32,36)(H,33,38)/t19-,22+,23-,24-/m1/s1
InChIKeyGJZBTGJBHWSZOV-OYYPCOLYSA-N
MW602.47 g/mol
LogP2.26
Rot. Bonds6

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

[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3S)-2-hydroxyoxaborolan-3-yl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 25255606) has the molecular formula C29H40BFN4O8 and a molecular weight of 602.47 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3S)-2-hydroxyoxaborolan-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-[[(3S)-2-hydroxyoxaborolan-3-yl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID25255606
Molecular FormulaC29H40BFN4O8
Molecular Weight602.47 g/mol
Exact Mass602.29
IUPAC Name[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3S)-2-hydroxyoxaborolan-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)N[C@@H]1CCOB1O
InChIInChI=1S/C29H40BFN4O8/c1-29(2,3)24(33-27(38)42-18-8-4-5-9-18)26(37)35-15-19(13-22(35)25(36)32-23-11-12-41-30(23)40)43-28(39)34-14-17-7-6-10-21(31)20(17)16-34/h6-7,10,18-19,22-24,40H,4-5,8-9,11-16H2,1-3H3,(H,32,36)(H,33,38)/t19-,22+,23-,24-/m1/s1
InChIKeyGJZBTGJBHWSZOV-OYYPCOLYSA-N
XLogP2.26
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.47
LogP ≤ 52.26
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-[[(3S)-2-hydroxyoxaborolan-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-[[(3S)-2-hydroxyoxaborolan-3-yl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 25255606) is [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3S)-2-hydroxyoxaborolan-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-[[(3S)-2-hydroxyoxaborolan-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-[[(3S)-2-hydroxyoxaborolan-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)N[C@@H]1CCOB1O.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3S)-2-hydroxyoxaborolan-3-yl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is GJZBTGJBHWSZOV-OYYPCOLYSA-N. The full InChI is InChI=1S/C29H40BFN4O8/c1-29(2,3)24(33-27(38)42-18-8-4-5-9-18)26(37)35-15-19(13-22(35)25(36)32-23-11-12-41-30(23)40)43-28(39)34-14-17-7-6-10-21(31)20(17)16-34/h6-7,10,18-19,22-24,40H,4-5,8-9,11-16H2,1-3H3,(H,32,36)(H,33,38)/t19-,22+,23-,24-/m1/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3S)-2-hydroxyoxaborolan-3-yl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3S)-2-hydroxyoxaborolan-3-yl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 602.47 g/mol, XLogP of 2.26, 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-[[(3S)-2-hydroxyoxaborolan-3-yl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 25255606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).