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

C25H37NO7 — CID 158960022

IUPACtrans-(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
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)O
InChIInChI=1S/C25H37NO7/c1-5-15-12-25(15,23(31)32)13-20(28)19-10-16(27)14-26(19)22(30)18(24(2,3)4)11-21(29)33-17-8-6-7-9-17/h5,15-19,27H,1,6-14H2,2-4H3,(H,31,32)/t15-,16-,18-,19+,25-/m1/s1
InChIKeyJJGXKSVZJWLNAS-CWCRCHCCSA-N
MW463.57 g/mol
LogP2.72
Rot. Bonds9

About 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

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 (PubChem CID 158960022) has the molecular formula C25H37NO7 and a molecular weight of 463.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID158960022
Molecular FormulaC25H37NO7
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Nametrans-(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
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)O
InChIInChI=1S/C25H37NO7/c1-5-15-12-25(15,23(31)32)13-20(28)19-10-16(27)14-26(19)22(30)18(24(2,3)4)11-21(29)33-17-8-6-7-9-17/h5,15-19,27H,1,6-14H2,2-4H3,(H,31,32)/t15-,16-,18-,19+,25-/m1/s1
InChIKeyJJGXKSVZJWLNAS-CWCRCHCCSA-N
XLogP2.72
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157148782
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-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158613208
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-[(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
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)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58212547
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
trans-(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-[6-(propan-2-ylamino)-2-pyridinyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid
CID 157328872
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 90206788

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)O.
What is the InChIKey of 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?
The InChIKey is JJGXKSVZJWLNAS-CWCRCHCCSA-N. The full InChI is InChI=1S/C25H37NO7/c1-5-15-12-25(15,23(31)32)13-20(28)19-10-16(27)14-26(19)22(30)18(24(2,3)4)11-21(29)33-17-8-6-7-9-17/h5,15-19,27H,1,6-14H2,2-4H3,(H,31,32)/t15-,16-,18-,19+,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.57 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158960022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).