[(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

C39H55N3O8 — CID 90359671

IUPAC[(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
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCCCO4)C[C@H]1C(=O)N[C@]1(CC)C[C@H]1C=C
InChIInChI=1S/C39H55N3O8/c1-7-10-11-12-13-15-31(40-36(45)50-38(4,5)6)33(43)28-20-27(21-29(28)35(44)41-39(9-3)22-26(39)8-2)49-37(46)42-23-25-16-17-32-34(30(25)24-42)48-19-14-18-47-32/h7-8,16-17,26-29,31H,1-2,9-15,18-24H2,3-6H3,(H,40,45)(H,41,44)/t26-,27+,28?,29-,31+,39-/m1/s1
InChIKeySVBAGAUNNRQKQC-CXZLAWRASA-N
MW693.88 g/mol
LogP6.76
Rot. Bonds14

About [(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

[(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 (PubChem CID 90359671) has the molecular formula C39H55N3O8 and a molecular weight of 693.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90359671
Molecular FormulaC39H55N3O8
Molecular Weight693.88 g/mol
Exact Mass693.40
IUPAC Name[(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
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCCCO4)C[C@H]1C(=O)N[C@]1(CC)C[C@H]1C=C
InChIInChI=1S/C39H55N3O8/c1-7-10-11-12-13-15-31(40-36(45)50-38(4,5)6)33(43)28-20-27(21-29(28)35(44)41-39(9-3)22-26(39)8-2)49-37(46)42-23-25-16-17-32-34(30(25)24-42)48-19-14-18-47-32/h7-8,16-17,26-29,31H,1-2,9-15,18-24H2,3-6H3,(H,40,45)(H,41,44)/t26-,27+,28?,29-,31+,39-/m1/s1
InChIKeySVBAGAUNNRQKQC-CXZLAWRASA-N
XLogP6.76
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(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-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
[(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
[(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
[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]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] isoindole-2-carboxylate
CID 172802437
[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
CID 58364350
[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate
CID 53339594
[(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89192653
cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid
CID 163881354
[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4,8,10-tetrahydro-2H-[1,4]dioxepino[2,3-e]isoindole-9-carboxylate
CID 162044314

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCCCO4)C[C@H]1C(=O)N[C@]1(CC)C[C@H]1C=C.
What is the InChIKey of [(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?
The InChIKey is SVBAGAUNNRQKQC-CXZLAWRASA-N. The full InChI is InChI=1S/C39H55N3O8/c1-7-10-11-12-13-15-31(40-36(45)50-38(4,5)6)33(43)28-20-27(21-29(28)35(44)41-39(9-3)22-26(39)8-2)49-37(46)42-23-25-16-17-32-34(30(25)24-42)48-19-14-18-47-32/h7-8,16-17,26-29,31H,1-2,9-15,18-24H2,3-6H3,(H,40,45)(H,41,44)/t26-,27+,28?,29-,31+,39-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 693.88 g/mol, XLogP of 6.76, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90359671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).