[(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen

C28H42FN5O7 — CID 143826670

About [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen

[(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen (PubChem CID 143826670) has the molecular formula C28H42FN5O7 and a molecular weight of 579.67 g/mol. Its IUPAC name is [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen.

Molecular Properties

• Compound Name: [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen
• PubChem CID: 143826670
• Molecular Formula: C28H42FN5O7
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.31
• IUPAC Name: [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen
• SMILES: C=CCN(C)C(=O)C=C.CC(C)(C)OC(=O)NCC(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O.[H][H].[H][H]
• InChI: InChI=1S/C21H27FN4O6.C7H11NO.2H2/c1-21(2,3)32-19(29)24-8-17(27)26-10-13(7-16(26)18(23)28)31-20(30)25-9-12-5-4-6-15(22)14(12)11-25;1-4-6-8(3)7(9)5-2;;/h4-6,13,16H,7-11H2,1-3H3,(H2,23,28)(H,24,29);4-5H,1-2,6H2,3H3;2*1H/t13?,16-;;;/m0.../s1
• InChIKey: XRAAEZDZLGHSHJ-QFWACWJOSA-N
• XLogP: 2.57
• TPSA: 151.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen?

The IUPAC name of [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen (CID 143826670) is [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen.

What is the SMILES notation for [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen?

The canonical SMILES for [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen is C=CCN(C)C(=O)C=C.CC(C)(C)OC(=O)NCC(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O.[H][H].[H][H].

What is the InChIKey of [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen?

The InChIKey is XRAAEZDZLGHSHJ-QFWACWJOSA-N. The full InChI is InChI=1S/C21H27FN4O6.C7H11NO.2H2/c1-21(2,3)32-19(29)24-8-17(27)26-10-13(7-16(26)18(23)28)31-20(30)25-9-12-5-4-6-15(22)14(12)11-25;1-4-6-8(3)7(9)5-2;;/h4-6,13,16H,7-11H2,1-3H3,(H2,23,28)(H,24,29);4-5H,1-2,6H2,3H3;2*1H/t13?,16-;;;/m0.../s1.

What are the key properties of [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen?

[(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen has a molecular weight of 579.67 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen is sourced from PubChem (CID 143826670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).