2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate

C64H77F2N13O12 — CID 159862354

About 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate

2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate (PubChem CID 159862354) has the molecular formula C64H77F2N13O12 and a molecular weight of 1258.39 g/mol. Its IUPAC name is 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate
• PubChem CID: 159862354
• Molecular Formula: C64H77F2N13O12
• Molecular Weight: 1258.39 g/mol
• Exact Mass: 1257.58
• IUPAC Name: 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCCc4ccc(NNCC(=O)C(=O)OCc5ccccc5)cc4)CC3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCCc4ccc(NNCC(N)=O)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C36H41FN6O7.C28H36FN7O5/c1-25(44)38-21-30-23-43(36(48)50-30)29-14-15-32(31(37)20-29)41-16-18-42(19-17-41)34(46)9-5-8-26-10-12-28(13-11-26)40-39-22-33(45)35(47)49-24-27-6-3-2-4-7-27;1-19(37)31-16-23-18-36(28(40)41-23)22-9-10-25(24(29)15-22)34-11-13-35(14-12-34)27(39)4-2-3-20-5-7-21(8-6-20)33-32-17-26(30)38/h2-4,6-7,10-15,20,30,39-40H,5,8-9,16-19,21-24H2,1H3,(H,38,44);5-10,15,23,32-33H,2-4,11-14,16-18H2,1H3,(H2,30,38)(H,31,37)/t30-;23-/m00/s1
• InChIKey: NRHPSZUZRDULIG-ZKTUUXSCSA-N
• XLogP: 4.55
• TPSA: 298.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.39
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate?

The IUPAC name of 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate (CID 159862354) is 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate.

What is the SMILES notation for 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate?

The canonical SMILES for 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCCc4ccc(NNCC(=O)C(=O)OCc5ccccc5)cc4)CC3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCCc4ccc(NNCC(N)=O)cc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate?

The InChIKey is NRHPSZUZRDULIG-ZKTUUXSCSA-N. The full InChI is InChI=1S/C36H41FN6O7.C28H36FN7O5/c1-25(44)38-21-30-23-43(36(48)50-30)29-14-15-32(31(37)20-29)41-16-18-42(19-17-41)34(46)9-5-8-26-10-12-28(13-11-26)40-39-22-33(45)35(47)49-24-27-6-3-2-4-7-27;1-19(37)31-16-23-18-36(28(40)41-23)22-9-10-25(24(29)15-22)34-11-13-35(14-12-34)27(39)4-2-3-20-5-7-21(8-6-20)33-32-17-26(30)38/h2-4,6-7,10-15,20,30,39-40H,5,8-9,16-19,21-24H2,1H3,(H,38,44);5-10,15,23,32-33H,2-4,11-14,16-18H2,1H3,(H2,30,38)(H,31,37)/t30-;23-/m00/s1.

What are the key properties of 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate?

2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate has a molecular weight of 1258.39 g/mol, XLogP of 4.55, 27 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide;benzyl 3-[2-[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate is sourced from PubChem (CID 159862354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).