(2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide

C26H31FN4O5 — CID 70195345

IUPAC(2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide
SMILESCO[C@H](C(=O)NCC1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)C1)c1ccccc1
InChIInChI=1S/C26H31FN4O5/c1-17(32)28-14-21-16-31(26(34)36-21)20-8-9-23(22(27)12-20)30-11-10-18(15-30)13-29-25(33)24(35-2)19-6-4-3-5-7-19/h3-9,12,18,21,24H,10-11,13-16H2,1-2H3,(H,28,32)(H,29,33)/t18?,21?,24-/m0/s1
InChIKeyMHCRNQPYVWBNKD-DLUKIOLESA-N
MW498.56 g/mol
LogP2.62
Rot. Bonds9

About (2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide

(2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide (PubChem CID 70195345) has the molecular formula C26H31FN4O5 and a molecular weight of 498.56 g/mol. Its IUPAC name is (2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide
PubChem CID70195345
Molecular FormulaC26H31FN4O5
Molecular Weight498.56 g/mol
Exact Mass498.23
IUPAC Name(2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide
SMILESCO[C@H](C(=O)NCC1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)C1)c1ccccc1
InChIInChI=1S/C26H31FN4O5/c1-17(32)28-14-21-16-31(26(34)36-21)20-8-9-23(22(27)12-20)30-11-10-18(15-30)13-29-25(33)24(35-2)19-6-4-3-5-7-19/h3-9,12,18,21,24H,10-11,13-16H2,1-2H3,(H,28,32)(H,29,33)/t18?,21?,24-/m0/s1
InChIKeyMHCRNQPYVWBNKD-DLUKIOLESA-N
XLogP2.62
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
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N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
N-[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]-2-phenylmethoxyacetamide
CID 70195606
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[4-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035
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CID 67132306
N-[[3-[4-[4-(2-cyano-2-hydroxyethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
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CID 18391862

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide (CID 70195345) is (2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide is CO[C@H](C(=O)NCC1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)C1)c1ccccc1.
What is the InChIKey of (2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide?
The InChIKey is MHCRNQPYVWBNKD-DLUKIOLESA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-17(32)28-14-21-16-31(26(34)36-21)20-8-9-23(22(27)12-20)30-11-10-18(15-30)13-29-25(33)24(35-2)19-6-4-3-5-7-19/h3-9,12,18,21,24H,10-11,13-16H2,1-2H3,(H,28,32)(H,29,33)/t18?,21?,24-/m0/s1.
What are the key properties of (2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide?
(2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide has a molecular weight of 498.56 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]methyl]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 70195345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).