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

C66H81F2N13O10S2 — CID 161043147

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

benzyl 3-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate;2-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide (PubChem CID 161043147) has the molecular formula C66H81F2N13O10S2 and a molecular weight of 1318.58 g/mol. Its IUPAC name is benzyl 3-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate;2-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide.

Molecular Properties

• Compound Name: benzyl 3-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate;2-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide
• PubChem CID: 161043147
• Molecular Formula: C66H81F2N13O10S2
• Molecular Weight: 1318.58 g/mol
• Exact Mass: 1317.56
• IUPAC Name: benzyl 3-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate;2-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide
• SMILES: CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCCc4ccc(NNCC(=O)C(=O)OCc5ccccc5)cc4)CC3)c(F)c2)C(=O)O1.CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCCc4ccc(NNCC(N)=O)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C37H43FN6O6S.C29H38FN7O4S/c1-2-34(51)39-22-30-24-44(37(48)50-30)29-15-16-32(31(38)21-29)42-17-19-43(20-18-42)35(46)10-6-9-26-11-13-28(14-12-26)41-40-23-33(45)36(47)49-25-27-7-4-3-5-8-27;1-2-27(42)32-17-23-19-37(29(40)41-23)22-10-11-25(24(30)16-22)35-12-14-36(15-13-35)28(39)5-3-4-20-6-8-21(9-7-20)34-33-18-26(31)38/h3-5,7-8,11-16,21,30,40-41H,2,6,9-10,17-20,22-25H2,1H3,(H,39,51);6-11,16,23,33-34H,2-5,12-15,17-19H2,1H3,(H2,31,38)(H,32,42)/t30-;23-/m00/s1
• InChIKey: UBDHZNMUWOEIJJ-ZKTUUXSCSA-N
• XLogP: 6.93
• TPSA: 264.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1318.58
LogP ≤ 5	6.93
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl 3-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate;2-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide (CID 161043147) is benzyl 3-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate;2-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide.

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

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

The InChIKey is UBDHZNMUWOEIJJ-ZKTUUXSCSA-N. The full InChI is InChI=1S/C37H43FN6O6S.C29H38FN7O4S/c1-2-34(51)39-22-30-24-44(37(48)50-30)29-15-16-32(31(38)21-29)42-17-19-43(20-18-42)35(46)10-6-9-26-11-13-28(14-12-26)41-40-23-33(45)36(47)49-25-27-7-4-3-5-8-27;1-2-27(42)32-17-23-19-37(29(40)41-23)22-10-11-25(24(30)16-22)35-12-14-36(15-13-35)28(39)5-3-4-20-6-8-21(9-7-20)34-33-18-26(31)38/h3-5,7-8,11-16,21,30,40-41H,2,6,9-10,17-20,22-25H2,1H3,(H,39,51);6-11,16,23,33-34H,2-5,12-15,17-19H2,1H3,(H2,31,38)(H,32,42)/t30-;23-/m00/s1.

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

benzyl 3-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate;2-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide has a molecular weight of 1318.58 g/mol, XLogP of 6.93, 29 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]-2-oxopropanoate;2-[2-[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]hydrazinyl]acetamide is sourced from PubChem (CID 161043147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).