[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid

C22H33FN4O11P2 — CID 25029914

IUPAC[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)OCCCCC(P(=O)(O)O)P(=O)(O)O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H33FN4O11P2/c1-15(28)24-13-17-14-27(22(30)38-17)16-5-6-19(18(23)12-16)25-7-9-26(10-8-25)21(29)37-11-3-2-4-20(39(31,32)33)40(34,35)36/h5-6,12,17,20H,2-4,7-11,13-14H2,1H3,(H,24,28)(H2,31,32,33)(H2,34,35,36)/t17-/m0/s1
InChIKeyGRIHRBBPKQSRGL-KRWDZBQOSA-N
MW610.47 g/mol
LogP1.40
Rot. Bonds11

About [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid

[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid (PubChem CID 25029914) has the molecular formula C22H33FN4O11P2 and a molecular weight of 610.47 g/mol. Its IUPAC name is [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid.

Molecular Properties

Compound Name[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid
PubChem CID25029914
Molecular FormulaC22H33FN4O11P2
Molecular Weight610.47 g/mol
Exact Mass610.16
IUPAC Name[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)OCCCCC(P(=O)(O)O)P(=O)(O)O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H33FN4O11P2/c1-15(28)24-13-17-14-27(22(30)38-17)16-5-6-19(18(23)12-16)25-7-9-26(10-8-25)21(29)37-11-3-2-4-20(39(31,32)33)40(34,35)36/h5-6,12,17,20H,2-4,7-11,13-14H2,1H3,(H,24,28)(H2,31,32,33)(H2,34,35,36)/t17-/m0/s1
InChIKeyGRIHRBBPKQSRGL-KRWDZBQOSA-N
XLogP1.40
TPSA206.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.47
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
[[[5-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethoxy]-5-oxopentanoyl]amino]-phosphonomethyl]phosphonic acid
CID 25029442
N-[[(5S)-3-[4-[4-(2-aminopropanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251719
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22141020
N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 57033738
N-[[3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 22140937

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid?
The IUPAC name of [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid (CID 25029914) is [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid.
What is the SMILES notation for [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid?
The canonical SMILES for [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)OCCCCC(P(=O)(O)O)P(=O)(O)O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid?
The InChIKey is GRIHRBBPKQSRGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H33FN4O11P2/c1-15(28)24-13-17-14-27(22(30)38-17)16-5-6-19(18(23)12-16)25-7-9-26(10-8-25)21(29)37-11-3-2-4-20(39(31,32)33)40(34,35)36/h5-6,12,17,20H,2-4,7-11,13-14H2,1H3,(H,24,28)(H2,31,32,33)(H2,34,35,36)/t17-/m0/s1.
What are the key properties of [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid?
[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid has a molecular weight of 610.47 g/mol, XLogP of 1.40, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid is sourced from PubChem (CID 25029914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).