[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate

C20H28N4O5S — CID 129082452

IUPAC[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate
SMILES[H]/N=C(/O[C@H]1CN[C@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3C)C[C@H]2C=C)C1)C(=C)C=C
InChIInChI=1S/C20H28N4O5S/c1-5-11(3)17(21)29-14-8-15(22-10-14)18(25)23-20(9-13(20)6-2)19(26)24-30(27,28)16-7-12(16)4/h5-6,12-16,21-22H,1-3,7-10H2,4H3,(H,23,25)(H,24,26)/b21-17+/t12?,13-,14-,15+,16?,20-/m1/s1
InChIKeyNQXQYLSBXKYJQV-OMGUEJKCSA-N
MW436.53 g/mol
LogP0.37
Rot. Bonds9

About [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate

[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate (PubChem CID 129082452) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate.

Molecular Properties

Compound Name[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate
PubChem CID129082452
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate
SMILES[H]/N=C(/O[C@H]1CN[C@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3C)C[C@H]2C=C)C1)C(=C)C=C
InChIInChI=1S/C20H28N4O5S/c1-5-11(3)17(21)29-14-8-15(22-10-14)18(25)23-20(9-13(20)6-2)19(26)24-30(27,28)16-7-12(16)4/h5-6,12-16,21-22H,1-3,7-10H2,4H3,(H,23,25)(H,24,26)/b21-17+/t12?,13-,14-,15+,16?,20-/m1/s1
InChIKeyNQXQYLSBXKYJQV-OMGUEJKCSA-N
XLogP0.37
TPSA137.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23595529
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 58593824
trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 56590059
(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59991069
[(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 70339706
[(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 58364336
N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
CID 25141601
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
CID 67330424
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 89006266
[(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 86631791
N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 140565383
[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamic acid;hydrochloride
CID 67068429

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate?
The IUPAC name of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate (CID 129082452) is [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate.
What is the SMILES notation for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate?
The canonical SMILES for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate is [H]/N=C(/O[C@H]1CN[C@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3C)C[C@H]2C=C)C1)C(=C)C=C.
What is the InChIKey of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate?
The InChIKey is NQXQYLSBXKYJQV-OMGUEJKCSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-5-11(3)17(21)29-14-8-15(22-10-14)18(25)23-20(9-13(20)6-2)19(26)24-30(27,28)16-7-12(16)4/h5-6,12-16,21-22H,1-3,7-10H2,4H3,(H,23,25)(H,24,26)/b21-17+/t12?,13-,14-,15+,16?,20-/m1/s1.
What are the key properties of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate?
[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate has a molecular weight of 436.53 g/mol, XLogP of 0.37, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate is sourced from PubChem (CID 129082452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).