trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C26H39NO7 — CID 158310725

IUPACtrans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C26H39NO7/c1-6-16-13-26(16,24(32)33-5)14-21(29)20-11-17(28)15-27(20)23(31)19(25(2,3)4)12-22(30)34-18-9-7-8-10-18/h6,16-20,28H,1,7-15H2,2-5H3/t16-,17-,19-,20+,26-/m1/s1
InChIKeyXJFSYOFRGGJLII-OPGFCSKVSA-N
MW477.60 g/mol
LogP2.81
Rot. Bonds9

About trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 158310725) has the molecular formula C26H39NO7 and a molecular weight of 477.60 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
PubChem CID158310725
Molecular FormulaC26H39NO7
Molecular Weight477.60 g/mol
Exact Mass477.27
IUPAC Nametrans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C26H39NO7/c1-6-16-13-26(16,24(32)33-5)14-21(29)20-11-17(28)15-27(20)23(31)19(25(2,3)4)12-22(30)34-18-9-7-8-10-18/h6,16-20,28H,1,7-15H2,2-5H3/t16-,17-,19-,20+,26-/m1/s1
InChIKeyXJFSYOFRGGJLII-OPGFCSKVSA-N
XLogP2.81
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid
CID 158960022
trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 157356713
trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 160561339
cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157148782
methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 157173678
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158613208
cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58290152
cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58290070
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 161343782
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 161181871
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 59148043
trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(2-methoxy-1,3-thiazol-4-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 161011736

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 158310725) is trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.
What is the InChIKey of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is XJFSYOFRGGJLII-OPGFCSKVSA-N. The full InChI is InChI=1S/C26H39NO7/c1-6-16-13-26(16,24(32)33-5)14-21(29)20-11-17(28)15-27(20)23(31)19(25(2,3)4)12-22(30)34-18-9-7-8-10-18/h6,16-20,28H,1,7-15H2,2-5H3/t16-,17-,19-,20+,26-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 477.60 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 158310725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).