[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C33H43FN4O8 — CID 68799027

IUPAC[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=CC1CC1(NC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C33H43FN4O8/c1-6-20-15-33(20,29(41)44-5)36-27(39)25-14-22(46-31(43)37-16-19-10-9-13-24(34)23(19)18-37)17-38(25)28(40)26(32(2,3)4)35-30(42)45-21-11-7-8-12-21/h6,9-10,13,20-22,25-26H,1,7-8,11-12,14-18H2,2-5H3,(H,35,42)(H,36,39)
InChIKeyBLOISBLZYQDWFF-UHFFFAOYSA-N
MW642.73 g/mol
LogP3.56
Rot. Bonds8

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

[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 68799027) has the molecular formula C33H43FN4O8 and a molecular weight of 642.73 g/mol. Its IUPAC name is [1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID68799027
Molecular FormulaC33H43FN4O8
Molecular Weight642.73 g/mol
Exact Mass642.31
IUPAC Name[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=CC1CC1(NC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C33H43FN4O8/c1-6-20-15-33(20,29(41)44-5)36-27(39)25-14-22(46-31(43)37-16-19-10-9-13-24(34)23(19)18-37)17-38(25)28(40)26(32(2,3)4)35-30(42)45-21-11-7-8-12-21/h6,9-10,13,20-22,25-26H,1,7-8,11-12,14-18H2,2-5H3,(H,35,42)(H,36,39)
InChIKeyBLOISBLZYQDWFF-UHFFFAOYSA-N
XLogP3.56
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.73
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 68799027) is [1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC1CC1(NC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.
What is the InChIKey of [1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is BLOISBLZYQDWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN4O8/c1-6-20-15-33(20,29(41)44-5)36-27(39)25-14-22(46-31(43)37-16-19-10-9-13-24(34)23(19)18-37)17-38(25)28(40)26(32(2,3)4)35-30(42)45-21-11-7-8-12-21/h6,9-10,13,20-22,25-26H,1,7-8,11-12,14-18H2,2-5H3,(H,35,42)(H,36,39).
What are the key properties of [1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 642.73 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 68799027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).