(3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one

C27H29NO5 — CID 11430777

IUPAC(3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one
SMILESO=C1[C@@H](O)[C@@H](O)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C27H29NO5/c29-25-24(28(27(31)26(25)30)16-20-10-4-1-5-11-20)23(33-18-22-14-8-3-9-15-22)19-32-17-21-12-6-2-7-13-21/h1-15,23-26,29-30H,16-19H2/t23-,24+,25+,26+/m1/s1
InChIKeyQAFGSLKQLHNQRR-RSYZFUPGSA-N
MW447.53 g/mol
LogP2.92
Rot. Bonds10

About (3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one

(3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one (PubChem CID 11430777) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one
PubChem CID11430777
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name(3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one
SMILESO=C1[C@@H](O)[C@@H](O)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C27H29NO5/c29-25-24(28(27(31)26(25)30)16-20-10-4-1-5-11-20)23(33-18-22-14-8-3-9-15-22)19-32-17-21-12-6-2-7-13-21/h1-15,23-26,29-30H,16-19H2/t23-,24+,25+,26+/m1/s1
InChIKeyQAFGSLKQLHNQRR-RSYZFUPGSA-N
XLogP2.92
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one with MolForge

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Related Compounds

(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one
CID 139095353
(4S,5S)-1-benzyl-5-hydroxy-4-phenylmethoxypyrrolidin-2-one
CID 10851542
(3S,4S)-3-hydroxy-4-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 390826
4-(1-(Benzyloxy)-2-hydroxyethyl)-3-hydroxy-1-(1-phenylethyl)-2-azetidinone
CID 496416
(3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one
CID 10949462
benzyl (4R)-4-[(2S,4R,5R)-4,5-dihydroxy-6-oxooxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11164423
(4S,5R)-1,5-dibenzyl-5-hydroxy-4-phenylmethoxypyrrolidin-2-one
CID 15286682
ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate
CID 23731222
(4S,5R)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 101839884
(4S,5S)-1,5-dibenzyl-5-hydroxy-4-phenylmethoxypyrrolidin-2-one
CID 101839886
2,5-Dibenzyloxy-3,4-dihydroxy-hexanedioic acid benzylamide
CID 129852836
benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 134841307

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one?
The IUPAC name of (3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one (CID 11430777) is (3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one?
The canonical SMILES for (3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one is O=C1[C@@H](O)[C@@H](O)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one?
The InChIKey is QAFGSLKQLHNQRR-RSYZFUPGSA-N. The full InChI is InChI=1S/C27H29NO5/c29-25-24(28(27(31)26(25)30)16-20-10-4-1-5-11-20)23(33-18-22-14-8-3-9-15-22)19-32-17-21-12-6-2-7-13-21/h1-15,23-26,29-30H,16-19H2/t23-,24+,25+,26+/m1/s1.
What are the key properties of (3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one?
(3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one has a molecular weight of 447.53 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one is sourced from PubChem (CID 11430777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).