[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C39H53FN4O9 — CID 66704068

IUPAC[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N(C(=O)CC)[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C39H53FN4O9/c1-8-12-13-14-15-19-30(41-36(49)53-38(5,6)7)33(46)43-23-27(52-37(50)42-22-25-17-16-18-29(40)28(25)24-42)20-31(43)34(47)44(32(45)10-3)39(21-26(39)9-2)35(48)51-11-4/h8-9,16-18,26-27,30-31H,1-2,10-15,19-24H2,3-7H3,(H,41,49)/t26-,27-,30?,31+,39-/m1/s1
InChIKeyBQLQSZCKNOSRHD-VTOVITGVSA-N
MW740.87 g/mol
LogP5.55
Rot. Bonds15

About [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 66704068) has the molecular formula C39H53FN4O9 and a molecular weight of 740.87 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID66704068
Molecular FormulaC39H53FN4O9
Molecular Weight740.87 g/mol
Exact Mass740.38
IUPAC Name[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N(C(=O)CC)[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C39H53FN4O9/c1-8-12-13-14-15-19-30(41-36(49)53-38(5,6)7)33(46)43-23-27(52-37(50)42-22-25-17-16-18-29(40)28(25)24-42)20-31(43)34(47)44(32(45)10-3)39(21-26(39)9-2)35(48)51-11-4/h8-9,16-18,26-27,30-31H,1-2,10-15,19-24H2,3-7H3,(H,41,49)/t26-,27-,30?,31+,39-/m1/s1
InChIKeyBQLQSZCKNOSRHD-VTOVITGVSA-N
XLogP5.55
TPSA151.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 66704068) is [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N(C(=O)CC)[C@]1(C(=O)OCC)C[C@H]1C=C.
What is the InChIKey of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is BQLQSZCKNOSRHD-VTOVITGVSA-N. The full InChI is InChI=1S/C39H53FN4O9/c1-8-12-13-14-15-19-30(41-36(49)53-38(5,6)7)33(46)43-23-27(52-37(50)42-22-25-17-16-18-29(40)28(25)24-42)20-31(43)34(47)44(32(45)10-3)39(21-26(39)9-2)35(48)51-11-4/h8-9,16-18,26-27,30-31H,1-2,10-15,19-24H2,3-7H3,(H,41,49)/t26-,27-,30?,31+,39-/m1/s1.
What are the key properties of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 740.87 g/mol, XLogP of 5.55, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 66704068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).