(3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid

C32H38F2N2O7 — CID 90929697

IUPAC(3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid
SMILESC=CCO[C@@H]1C[C@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)N(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C32H38F2N2O7/c1-5-11-42-26-17-25(36(30(39)40)28(26)32(2,3)4)27(37)24(15-20-12-21(33)16-22(34)13-20)29(38)35-23(18-43-31(35)41)14-19-9-7-6-8-10-19/h5-10,12-13,16,23-28,37H,1,11,14-15,17-18H2,2-4H3,(H,39,40)/t23-,24-,25+,26+,27-,28?/m0/s1
InChIKeyQPSMUHATFZMSRB-WGIPCBILSA-N
MW600.66 g/mol
LogP4.81
Rot. Bonds10

About (3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid

(3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid (PubChem CID 90929697) has the molecular formula C32H38F2N2O7 and a molecular weight of 600.66 g/mol. Its IUPAC name is (3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid
PubChem CID90929697
Molecular FormulaC32H38F2N2O7
Molecular Weight600.66 g/mol
Exact Mass600.26
IUPAC Name(3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid
SMILESC=CCO[C@@H]1C[C@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)N(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C32H38F2N2O7/c1-5-11-42-26-17-25(36(30(39)40)28(26)32(2,3)4)27(37)24(15-20-12-21(33)16-22(34)13-20)29(38)35-23(18-43-31(35)41)14-19-9-7-6-8-10-19/h5-10,12-13,16,23-28,37H,1,11,14-15,17-18H2,2-4H3,(H,39,40)/t23-,24-,25+,26+,27-,28?/m0/s1
InChIKeyQPSMUHATFZMSRB-WGIPCBILSA-N
XLogP4.81
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,4R)-2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 67316359
3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid
CID 67316353
(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
CID 14604020
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
(2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid
CID 175148741
(3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 67233205
(4R)-4-benzyl-3-(4-fluoro-3-hydroxy-2-methylhex-4-enoyl)-1,3-oxazolidin-2-one
CID 57310574
(4R)-4-benzyl-3-[(Z,2S,3R)-4-fluoro-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 67872058
tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate
CID 66586464
tert-butyl N-benzyl-N-[(2R,3S)-3-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-hydroxy-4-oxobutyl]carbamate
CID 22842640
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid (CID 90929697) is (3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid is C=CCO[C@@H]1C[C@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)N(C(=O)O)C1C(C)(C)C.
What is the InChIKey of (3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid?
The InChIKey is QPSMUHATFZMSRB-WGIPCBILSA-N. The full InChI is InChI=1S/C32H38F2N2O7/c1-5-11-42-26-17-25(36(30(39)40)28(26)32(2,3)4)27(37)24(15-20-12-21(33)16-22(34)13-20)29(38)35-23(18-43-31(35)41)14-19-9-7-6-8-10-19/h5-10,12-13,16,23-28,37H,1,11,14-15,17-18H2,2-4H3,(H,39,40)/t23-,24-,25+,26+,27-,28?/m0/s1.
What are the key properties of (3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid?
(3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid has a molecular weight of 600.66 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-2-tert-butyl-3-prop-2-enoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90929697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).