4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride

C38H46FN11O8S2 — CID 167208939

About 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride

4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride (PubChem CID 167208939) has the molecular formula C38H46FN11O8S2 and a molecular weight of 867.99 g/mol. Its IUPAC name is 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride
• PubChem CID: 167208939
• Molecular Formula: C38H46FN11O8S2
• Molecular Weight: 867.99 g/mol
• Exact Mass: 867.30
• IUPAC Name: 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride
• SMILES: [N-]=[N+]=NC1C[C@@H](C(=O)NCCOCCOCCOCCNc2ncc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)cn2)N(C(=O)c2ccc(S(=O)(=O)F)cc2)C1
• InChI: InChI=1S/C38H46FN11O8S2/c39-60(54,55)30-7-5-27(6-8-30)37(53)50-25-29(47-48-40)19-32(50)36(52)41-9-12-56-14-16-58-17-15-57-13-10-42-38-43-21-26(22-44-38)23-49-11-1-3-28(24-49)35-45-31(20-34(51)46-35)33-4-2-18-59-33/h2,4-8,18,20-22,28-29,32H,1,3,9-17,19,23-25H2,(H,41,52)(H,42,43,44)(H,45,46,51)/t28?,29?,32-/m0/s1
• InChIKey: LDIKUFYFAKPFSW-HSYSVOPXSA-N
• XLogP: 3.50
• TPSA: 246.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.99
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride?

The IUPAC name of 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride (CID 167208939) is 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride.

What is the SMILES notation for 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride?

The canonical SMILES for 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride is [N-]=[N+]=NC1C[C@@H](C(=O)NCCOCCOCCOCCNc2ncc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)cn2)N(C(=O)c2ccc(S(=O)(=O)F)cc2)C1.

What is the InChIKey of 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride?

The InChIKey is LDIKUFYFAKPFSW-HSYSVOPXSA-N. The full InChI is InChI=1S/C38H46FN11O8S2/c39-60(54,55)30-7-5-27(6-8-30)37(53)50-25-29(47-48-40)19-32(50)36(52)41-9-12-56-14-16-58-17-15-57-13-10-42-38-43-21-26(22-44-38)23-49-11-1-3-28(24-49)35-45-31(20-34(51)46-35)33-4-2-18-59-33/h2,4-8,18,20-22,28-29,32H,1,3,9-17,19,23-25H2,(H,41,52)(H,42,43,44)(H,45,46,51)/t28?,29?,32-/m0/s1.

What are the key properties of 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride?

4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride has a molecular weight of 867.99 g/mol, XLogP of 3.50, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-4-azido-2-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidine-1-carbonyl]benzenesulfonyl fluoride is sourced from PubChem (CID 167208939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).