[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate

C39H53N3O10 — CID 90360213

About [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate

[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate (PubChem CID 90360213) has the molecular formula C39H53N3O10 and a molecular weight of 723.86 g/mol. Its IUPAC name is [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate
• PubChem CID: 90360213
• Molecular Formula: C39H53N3O10
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.37
• IUPAC Name: [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCCO4)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
• InChI: InChI=1S/C39H53N3O10/c1-7-10-11-12-13-14-30(40-36(46)52-38(4,5)6)32(43)27-19-26(20-28(27)34(44)41-39(21-25(39)8-2)35(45)48-9-3)51-37(47)42-22-24-15-16-31-33(29(24)23-42)50-18-17-49-31/h7-8,15-16,25-28,30H,1-2,9-14,17-23H2,3-6H3,(H,40,46)(H,41,44)/t25-,26+,27?,28-,30+,39-/m1/s1
• InChIKey: PRJDMGXMEKWPJM-MMVSKVAESA-N
• XLogP: 5.53
• TPSA: 158.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate?

The IUPAC name of [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate (CID 90360213) is [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate.

What is the SMILES notation for [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate?

The canonical SMILES for [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCCO4)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.

What is the InChIKey of [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate?

The InChIKey is PRJDMGXMEKWPJM-MMVSKVAESA-N. The full InChI is InChI=1S/C39H53N3O10/c1-7-10-11-12-13-14-30(40-36(46)52-38(4,5)6)32(43)27-19-26(20-28(27)34(44)41-39(21-25(39)8-2)35(45)48-9-3)51-37(47)42-22-24-15-16-31-33(29(24)23-42)50-18-17-49-31/h7-8,15-16,25-28,30H,1-2,9-14,17-23H2,3-6H3,(H,40,46)(H,41,44)/t25-,26+,27?,28-,30+,39-/m1/s1.

What are the key properties of [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate?

[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate has a molecular weight of 723.86 g/mol, XLogP of 5.53, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate is sourced from PubChem (CID 90360213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).