[(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate

C34H46N4O9S — CID 130280480

IUPAC[(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
SMILESCN(CCCCCC/C=C\[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)C1CC1)C(=O)C1C[C@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)C[C@H]1C(N)=O
InChIInChI=1S/C34H46N4O9S/c1-34(32(41)36-48(43,44)25-10-11-25)17-23(34)9-7-5-3-4-6-8-12-37(2)31(40)27-16-24(15-26(27)30(35)39)47-33(42)38-18-21-13-28-29(46-20-45-28)14-22(21)19-38/h7,9,13-14,23-27H,3-6,8,10-12,15-20H2,1-2H3,(H2,35,39)(H,36,41)/b9-7-/t23-,24-,26-,27?,34+/m1/s1
InChIKeyGETLNBADLBJSRY-PMXOWDRLSA-N
MW686.83 g/mol
LogP3.35
Rot. Bonds14

About [(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate

[(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate (PubChem CID 130280480) has the molecular formula C34H46N4O9S and a molecular weight of 686.83 g/mol. Its IUPAC name is [(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate.

Molecular Properties

Compound Name[(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
PubChem CID130280480
Molecular FormulaC34H46N4O9S
Molecular Weight686.83 g/mol
Exact Mass686.30
IUPAC Name[(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
SMILESCN(CCCCCC/C=C\[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)C1CC1)C(=O)C1C[C@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)C[C@H]1C(N)=O
InChIInChI=1S/C34H46N4O9S/c1-34(32(41)36-48(43,44)25-10-11-25)17-23(34)9-7-5-3-4-6-8-12-37(2)31(40)27-16-24(15-26(27)30(35)39)47-33(42)38-18-21-13-28-29(46-20-45-28)14-22(21)19-38/h7,9,13-14,23-27H,3-6,8,10-12,15-20H2,1-2H3,(H2,35,39)(H,36,41)/b9-7-/t23-,24-,26-,27?,34+/m1/s1
InChIKeyGETLNBADLBJSRY-PMXOWDRLSA-N
XLogP3.35
TPSA174.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate with MolForge

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Related Compounds

cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate
CID 143731978
[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate
CID 68881638
[(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89180130
[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] carbonochloridate;[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 2,3-dihydroindole-1-carboxylate;(1R,2R,4R)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide
CID 158316806
[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-methylphenyl]carbamate
CID 70318853
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
[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(cyclopropylsulfonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 53339923
(1R,2R,4S)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-N-hex-5-enyl-4-hydroxy-N-methylcyclopentane-1-carboxamide
CID 159910147
methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate
CID 143731970
[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 58364316
[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate
CID 70318247
(1R,2R,4S)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide
CID 89069414

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
The IUPAC name of [(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate (CID 130280480) is [(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate.
What is the SMILES notation for [(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
The canonical SMILES for [(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate is CN(CCCCCC/C=C\[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)C1CC1)C(=O)C1C[C@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)C[C@H]1C(N)=O.
What is the InChIKey of [(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
The InChIKey is GETLNBADLBJSRY-PMXOWDRLSA-N. The full InChI is InChI=1S/C34H46N4O9S/c1-34(32(41)36-48(43,44)25-10-11-25)17-23(34)9-7-5-3-4-6-8-12-37(2)31(40)27-16-24(15-26(27)30(35)39)47-33(42)38-18-21-13-28-29(46-20-45-28)14-22(21)19-38/h7,9,13-14,23-27H,3-6,8,10-12,15-20H2,1-2H3,(H2,35,39)(H,36,41)/b9-7-/t23-,24-,26-,27?,34+/m1/s1.
What are the key properties of [(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
[(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate has a molecular weight of 686.83 g/mol, XLogP of 3.35, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate is sourced from PubChem (CID 130280480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).