(2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid

C27H33NO7Se — CID 11192262

IUPAC(2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CN2C(=O)[C@H](CCO)[C@@H](C[Se]c3ccccc3)[C@]2(C(=O)O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33NO7Se/c1-26(2,3)35-25(33)27(24(31)32)22(17-36-20-8-6-5-7-9-20)21(14-15-29)23(30)28(27)16-18-10-12-19(34-4)13-11-18/h5-13,21-22,29H,14-17H2,1-4H3,(H,31,32)/t21-,22-,27+/m1/s1
InChIKeyGTCYCQLFJOLGMN-LOYIFYEOSA-N
MW562.52 g/mol
LogP2.27
Rot. Bonds10

About (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid

(2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 11192262) has the molecular formula C27H33NO7Se and a molecular weight of 562.52 g/mol. Its IUPAC name is (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID11192262
Molecular FormulaC27H33NO7Se
Molecular Weight562.52 g/mol
Exact Mass563.14
IUPAC Name(2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CN2C(=O)[C@H](CCO)[C@@H](C[Se]c3ccccc3)[C@]2(C(=O)O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33NO7Se/c1-26(2,3)35-25(33)27(24(31)32)22(17-36-20-8-6-5-7-9-20)21(14-15-29)23(30)28(27)16-18-10-12-19(34-4)13-11-18/h5-13,21-22,29H,14-17H2,1-4H3,(H,31,32)/t21-,22-,27+/m1/s1
InChIKeyGTCYCQLFJOLGMN-LOYIFYEOSA-N
XLogP2.27
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
CID 102360722
tert-butyl (2R,3aS,6R,6aS)-6-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 58773484
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 102197100
4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254565
(4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87427142
tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 13471482
tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate
CID 101473640
tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 10502489
tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate
CID 165372483
tert-butyl N-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-(2-phenylethyl)azetidin-3-yl]carbamate
CID 10715774
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid (CID 11192262) is (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid is COc1ccc(CN2C(=O)[C@H](CCO)[C@@H](C[Se]c3ccccc3)[C@]2(C(=O)O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GTCYCQLFJOLGMN-LOYIFYEOSA-N. The full InChI is InChI=1S/C27H33NO7Se/c1-26(2,3)35-25(33)27(24(31)32)22(17-36-20-8-6-5-7-9-20)21(14-15-29)23(30)28(27)16-18-10-12-19(34-4)13-11-18/h5-13,21-22,29H,14-17H2,1-4H3,(H,31,32)/t21-,22-,27+/m1/s1.
What are the key properties of (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid?
(2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 562.52 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11192262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).