[5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate

C37H54N4O10 — CID 123801533

About [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate

[5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 123801533) has the molecular formula C37H54N4O10 and a molecular weight of 714.86 g/mol. Its IUPAC name is [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 123801533
• Molecular Formula: C37H54N4O10
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.38
• IUPAC Name: [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)N2Cc3cc(O)c(O)cc3C2)CC1C(=O)NC1(C(=O)OCC)CC1C(C)C
• InChI: InChI=1S/C37H54N4O10/c1-8-10-11-12-13-14-27(38-34(47)51-36(5,6)7)32(45)41-21-25(50-35(48)40-19-23-15-29(42)30(43)16-24(23)20-40)17-28(41)31(44)39-37(33(46)49-9-2)18-26(37)22(3)4/h8,15-16,22,25-28,42-43H,1,9-14,17-21H2,2-7H3,(H,38,47)(H,39,44)
• InChIKey: MRHGGPWTMWCVLS-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 184.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate (CID 123801533) is [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate is C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)N2Cc3cc(O)c(O)cc3C2)CC1C(=O)NC1(C(=O)OCC)CC1C(C)C.

What is the InChIKey of [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is MRHGGPWTMWCVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O10/c1-8-10-11-12-13-14-27(38-34(47)51-36(5,6)7)32(45)41-21-25(50-35(48)40-19-23-15-29(42)30(43)16-24(23)20-40)17-28(41)31(44)39-37(33(46)49-9-2)18-26(37)22(3)4/h8,15-16,22,25-28,42-43H,1,9-14,17-21H2,2-7H3,(H,38,47)(H,39,44).

What are the key properties of [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate?

[5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 714.86 g/mol, XLogP of 4.64, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 123801533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).