(2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide

C31H39FN6O5S — CID 87885894

About (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide

(2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide (PubChem CID 87885894) has the molecular formula C31H39FN6O5S and a molecular weight of 626.76 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide
• PubChem CID: 87885894
• Molecular Formula: C31H39FN6O5S
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.27
• IUPAC Name: (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide
• SMILES: CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCC(=O)c4ccc(CNC(=O)[C@H](C)N)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C31H39FN6O5S/c1-3-28(44)34-18-24-19-38(31(42)43-24)23-8-9-26(25(32)16-23)36-12-14-37(15-13-36)29(40)11-10-27(39)22-6-4-21(5-7-22)17-35-30(41)20(2)33/h4-9,16,20,24H,3,10-15,17-19,33H2,1-2H3,(H,34,44)(H,35,41)/t20-,24-/m0/s1
• InChIKey: AHHTYAXIKZSMSR-RDPSFJRHSA-N
• XLogP: 2.75
• TPSA: 137.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide (CID 87885894) is (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide is CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCC(=O)c4ccc(CNC(=O)[C@H](C)N)cc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide?

The InChIKey is AHHTYAXIKZSMSR-RDPSFJRHSA-N. The full InChI is InChI=1S/C31H39FN6O5S/c1-3-28(44)34-18-24-19-38(31(42)43-24)23-8-9-26(25(32)16-23)36-12-14-37(15-13-36)29(40)11-10-27(39)22-6-4-21(5-7-22)17-35-30(41)20(2)33/h4-9,16,20,24H,3,10-15,17-19,33H2,1-2H3,(H,34,44)(H,35,41)/t20-,24-/m0/s1.

What are the key properties of (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide?

(2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide has a molecular weight of 626.76 g/mol, XLogP of 2.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide is sourced from PubChem (CID 87885894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).