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

C38H51FN4O9 — CID 46855710

IUPAC[(3R,5S)-5-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N(C(C)=O)[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C38H51FN4O9/c1-8-11-12-13-14-18-30(40-35(48)52-37(5,6)7)32(45)42-22-27(51-36(49)41-21-25-16-15-17-29(39)28(25)23-41)19-31(42)33(46)43(24(4)44)38(20-26(38)9-2)34(47)50-10-3/h8-9,15-17,26-27,30-31H,1-2,10-14,18-23H2,3-7H3,(H,40,48)/t26-,27-,30+,31+,38-/m1/s1
InChIKeyJFSOLYWUAUTMOI-LVYQHLHVSA-N
MW726.84 g/mol
LogP5.16
Rot. Bonds14

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

[(3R,5S)-5-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 46855710) has the molecular formula C38H51FN4O9 and a molecular weight of 726.84 g/mol. Its IUPAC name is [(3R,5S)-5-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-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-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID46855710
Molecular FormulaC38H51FN4O9
Molecular Weight726.84 g/mol
Exact Mass726.36
IUPAC Name[(3R,5S)-5-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N(C(C)=O)[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C38H51FN4O9/c1-8-11-12-13-14-18-30(40-35(48)52-37(5,6)7)32(45)42-22-27(51-36(49)41-21-25-16-15-17-29(39)28(25)23-41)19-31(42)33(46)43(24(4)44)38(20-26(38)9-2)34(47)50-10-3/h8-9,15-17,26-27,30-31H,1-2,10-14,18-23H2,3-7H3,(H,40,48)/t26-,27-,30+,31+,38-/m1/s1
InChIKeyJFSOLYWUAUTMOI-LVYQHLHVSA-N
XLogP5.16
TPSA151.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 55.16
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-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-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-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 46855710) is [(3R,5S)-5-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-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-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-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-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N(C(C)=O)[C@]1(C(=O)OCC)C[C@H]1C=C.
What is the InChIKey of [(3R,5S)-5-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is JFSOLYWUAUTMOI-LVYQHLHVSA-N. The full InChI is InChI=1S/C38H51FN4O9/c1-8-11-12-13-14-18-30(40-35(48)52-37(5,6)7)32(45)42-22-27(51-36(49)41-21-25-16-15-17-29(39)28(25)23-41)19-31(42)33(46)43(24(4)44)38(20-26(38)9-2)34(47)50-10-3/h8-9,15-17,26-27,30-31H,1-2,10-14,18-23H2,3-7H3,(H,40,48)/t26-,27-,30+,31+,38-/m1/s1.
What are the key properties of [(3R,5S)-5-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-5-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 726.84 g/mol, XLogP of 5.16, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[acetyl-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 46855710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).