bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate

C77H104N6O20 — CID 159292664

About bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate

bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate (PubChem CID 159292664) has the molecular formula C77H104N6O20 and a molecular weight of 1433.70 g/mol. Its IUPAC name is bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate.

Molecular Properties

• Compound Name: bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate
• PubChem CID: 159292664
• Molecular Formula: C77H104N6O20
• Molecular Weight: 1433.70 g/mol
• Exact Mass: 1432.73
• IUPAC Name: bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3cc4c(cc3C2)OCCO4)C[C@H]1C(=O)N[C@]1(CC)C[C@H]1C=C.C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)C[C@H]1C(=O)N[C@]1(CC)C[C@H]1C=C.O=C=O.O=C=O
• InChI: InChI=1S/C38H53N3O8.C37H51N3O8.2CO2/c1-7-10-11-12-13-14-30(39-35(44)49-37(4,5)6)33(42)28-19-27(20-29(28)34(43)40-38(9-3)21-26(38)8-2)48-36(45)41-22-24-17-31-32(18-25(24)23-41)47-16-15-46-31;1-7-10-11-12-13-14-29(38-34(43)48-36(4,5)6)32(41)27-17-26(18-28(27)33(42)39-37(9-3)19-25(37)8-2)47-35(44)40-20-23-15-30-31(46-22-45-30)16-24(23)21-40;2*2-1-3/h7-8,17-18,26-30H,1-2,9-16,19-23H2,3-6H3,(H,39,44)(H,40,43);7-8,15-16,25-29H,1-2,9-14,17-22H2,3-6H3,(H,38,43)(H,39,42);;/t26-,27+,28?,29-,30+,38-;25-,26+,27?,28-,29+,37-;;/m11../s1
• InChIKey: LAHZLTZJUKEERP-BQBKWOPSSA-N
• XLogP: 11.54
• TPSA: 333.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.70
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate?

The IUPAC name of bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate (CID 159292664) is bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate.

What is the SMILES notation for bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate?

The canonical SMILES for bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3cc4c(cc3C2)OCCO4)C[C@H]1C(=O)N[C@]1(CC)C[C@H]1C=C.C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)C[C@H]1C(=O)N[C@]1(CC)C[C@H]1C=C.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate?

The InChIKey is LAHZLTZJUKEERP-BQBKWOPSSA-N. The full InChI is InChI=1S/C38H53N3O8.C37H51N3O8.2CO2/c1-7-10-11-12-13-14-30(39-35(44)49-37(4,5)6)33(42)28-19-27(20-29(28)34(43)40-38(9-3)21-26(38)8-2)48-36(45)41-22-24-17-31-32(18-25(24)23-41)47-16-15-46-31;1-7-10-11-12-13-14-29(38-34(43)48-36(4,5)6)32(41)27-17-26(18-28(27)33(42)39-37(9-3)19-25(37)8-2)47-35(44)40-20-23-15-30-31(46-22-45-30)16-24(23)21-40;2*2-1-3/h7-8,17-18,26-30H,1-2,9-16,19-23H2,3-6H3,(H,39,44)(H,40,43);7-8,15-16,25-29H,1-2,9-14,17-22H2,3-6H3,(H,38,43)(H,39,42);;/t26-,27+,28?,29-,30+,38-;25-,26+,27?,28-,29+,37-;;/m11../s1.

What are the key properties of bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate?

bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate has a molecular weight of 1433.70 g/mol, XLogP of 11.54, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate is sourced from PubChem (CID 159292664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).