[[[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

C24H34FN5O13P2 — CID 25029442

IUPAC[[[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
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)CCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H34FN5O13P2/c1-15(31)26-12-17-13-30(24(35)43-17)16-5-6-19(18(25)11-16)28-7-9-29(10-8-28)21(33)14-42-22(34)4-2-3-20(32)27-23(44(36,37)38)45(39,40)41/h5-6,11,17,23H,2-4,7-10,12-14H2,1H3,(H,26,31)(H,27,32)(H2,36,37,38)(H2,39,40,41)/t17-/m0/s1
InChIKeyBOGOGEHGDQEEMV-KRWDZBQOSA-N
MW681.50 g/mol
LogP-0.60
Rot. Bonds13

About [[[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

[[[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 (PubChem CID 25029442) has the molecular formula C24H34FN5O13P2 and a molecular weight of 681.50 g/mol. Its IUPAC name is [[[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.

Molecular Properties

Compound Name[[[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
PubChem CID25029442
Molecular FormulaC24H34FN5O13P2
Molecular Weight681.50 g/mol
Exact Mass681.16
IUPAC Name[[[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
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)CCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H34FN5O13P2/c1-15(31)26-12-17-13-30(24(35)43-17)16-5-6-19(18(25)11-16)28-7-9-29(10-8-28)21(33)14-42-22(34)4-2-3-20(32)27-23(44(36,37)38)45(39,40)41/h5-6,11,17,23H,2-4,7-10,12-14H2,1H3,(H,26,31)(H,27,32)(H2,36,37,38)(H2,39,40,41)/t17-/m0/s1
InChIKeyBOGOGEHGDQEEMV-KRWDZBQOSA-N
XLogP-0.60
TPSA252.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.50
LogP ≤ 5-0.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[[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 with MolForge

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Related Compounds

[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
[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
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate
CID 142653702
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
2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251711
N-[[(5S)-3-[4-[4-(2-aminopropanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251719
2,2,2-trideuterio-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 171381822
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
[2-[4-[4-[(5S)-5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate;2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 158723477
2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide
CID 126540183
[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate
CID 10122642
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556

Frequently Asked Questions

What is the IUPAC name of [[[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?
The IUPAC name of [[[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) is [[[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.
What is the SMILES notation for [[[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?
The canonical SMILES for [[[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 is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)CCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [[[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?
The InChIKey is BOGOGEHGDQEEMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H34FN5O13P2/c1-15(31)26-12-17-13-30(24(35)43-17)16-5-6-19(18(25)11-16)28-7-9-29(10-8-28)21(33)14-42-22(34)4-2-3-20(32)27-23(44(36,37)38)45(39,40)41/h5-6,11,17,23H,2-4,7-10,12-14H2,1H3,(H,26,31)(H,27,32)(H2,36,37,38)(H2,39,40,41)/t17-/m0/s1.
What are the key properties of [[[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?
[[[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 has a molecular weight of 681.50 g/mol, XLogP of -0.60, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[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 is sourced from PubChem (CID 25029442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).