O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

C22H30F2N6O4S — CID 161126532

About O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (PubChem CID 161126532) has the molecular formula C22H30F2N6O4S and a molecular weight of 512.58 g/mol. Its IUPAC name is O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.

Molecular Properties

• Compound Name: O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
• PubChem CID: 161126532
• Molecular Formula: C22H30F2N6O4S
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.20
• IUPAC Name: O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
• SMILES: COC(=S)CC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)N4CC[C@H](N)C4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C22H30F2N6O4S/c1-33-19(35)3-2-16-13-29(22(32)34-16)15-10-17(23)20(18(24)11-15)27-7-5-26-30(9-8-27)21(31)28-6-4-14(25)12-28/h10-11,14,16,26H,2-9,12-13,25H2,1H3/t14-,16-/m0/s1
• InChIKey: ULPZXMRQWMRKMO-HOCLYGCPSA-N
• XLogP: 1.82
• TPSA: 103.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
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 O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The IUPAC name of O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (CID 161126532) is O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.

What is the SMILES notation for O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The canonical SMILES for O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is COC(=S)CC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)N4CC[C@H](N)C4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The InChIKey is ULPZXMRQWMRKMO-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H30F2N6O4S/c1-33-19(35)3-2-16-13-29(22(32)34-16)15-10-17(23)20(18(24)11-15)27-7-5-26-30(9-8-27)21(31)28-6-4-14(25)12-28/h10-11,14,16,26H,2-9,12-13,25H2,1H3/t14-,16-/m0/s1.

What are the key properties of O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate has a molecular weight of 512.58 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is sourced from PubChem (CID 161126532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).