[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate

C38H51N3O10 — CID 90360214

IUPAC[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C38H51N3O10/c1-7-10-11-12-13-14-29(39-35(45)51-37(4,5)6)31(42)26-17-25(18-27(26)33(43)40-38(19-24(38)8-2)34(44)47-9-3)50-36(46)41-20-23-15-16-30-32(28(23)21-41)49-22-48-30/h7-8,15-16,24-27,29H,1-2,9-14,17-22H2,3-6H3,(H,39,45)(H,40,43)/t24-,25+,26?,27-,29+,38-/m1/s1
InChIKeyFZRSUWHHORWLQR-RAOUICTLSA-N
MW709.84 g/mol
LogP5.49
Rot. Bonds15

About [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate

[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate (PubChem CID 90360214) has the molecular formula C38H51N3O10 and a molecular weight of 709.84 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] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-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] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
PubChem CID90360214
Molecular FormulaC38H51N3O10
Molecular Weight709.84 g/mol
Exact Mass709.36
IUPAC Name[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C38H51N3O10/c1-7-10-11-12-13-14-29(39-35(45)51-37(4,5)6)31(42)26-17-25(18-27(26)33(43)40-38(19-24(38)8-2)34(44)47-9-3)50-36(46)41-20-23-15-16-30-32(28(23)21-41)49-22-48-30/h7-8,15-16,24-27,29H,1-2,9-14,17-22H2,3-6H3,(H,39,45)(H,40,43)/t24-,25+,26?,27-,29+,38-/m1/s1
InChIKeyFZRSUWHHORWLQR-RAOUICTLSA-N
XLogP5.49
TPSA158.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

[(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
[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 3,4,8,10-tetrahydro-2H-[1,4]dioxepino[2,3-e]isoindole-9-carboxylate
CID 90359671
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
[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] isoindole-2-carboxylate
CID 172802437
[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
[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 66704068
trans-ethyl (1R,2S)-1-[[(2S,4R,5S)-5-butyl-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 70263108
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 87092484
[(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59188021
lithium;[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid;hydroxide
CID 158987041
trans-ethyl (1R,2S)-1-[[(2S)-1-[(2S)-4-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 91161537
trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59386563

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] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-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] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate (CID 90360214) is [(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-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] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-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] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)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] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?
The InChIKey is FZRSUWHHORWLQR-RAOUICTLSA-N. The full InChI is InChI=1S/C38H51N3O10/c1-7-10-11-12-13-14-29(39-35(45)51-37(4,5)6)31(42)26-17-25(18-27(26)33(43)40-38(19-24(38)8-2)34(44)47-9-3)50-36(46)41-20-23-15-16-30-32(28(23)21-41)49-22-48-30/h7-8,15-16,24-27,29H,1-2,9-14,17-22H2,3-6H3,(H,39,45)(H,40,43)/t24-,25+,26?,27-,29+,38-/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] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?
[(1S,3R)-3-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]cyclopentyl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate has a molecular weight of 709.84 g/mol, XLogP of 5.49, 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] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate is sourced from PubChem (CID 90360214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).