ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate

C36H34N4O7S — CID 86629491

About ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate (PubChem CID 86629491) has the molecular formula C36H34N4O7S and a molecular weight of 666.76 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate
• PubChem CID: 86629491
• Molecular Formula: C36H34N4O7S
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.21
• IUPAC Name: ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)CS(=O)(=NC(=O)c2cncc(C#Cc3cccc(NC(=O)c4occc4C)c3)c2)c2ccccc2)C1
• InChI: InChI=1S/C36H34N4O7S/c1-3-46-36(44)28-10-8-17-40(23-28)32(41)24-48(45,31-12-5-4-6-13-31)39-34(42)29-19-27(21-37-22-29)15-14-26-9-7-11-30(20-26)38-35(43)33-25(2)16-18-47-33/h4-7,9,11-13,16,18-22,28H,3,8,10,17,23-24H2,1-2H3,(H,38,43)/t28-,48?/m0/s1
• InChIKey: FLBMCVXMGMRLIM-SAUCOOFJSA-N
• XLogP: 5.10
• TPSA: 148.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate (CID 86629491) is ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CS(=O)(=NC(=O)c2cncc(C#Cc3cccc(NC(=O)c4occc4C)c3)c2)c2ccccc2)C1.

What is the InChIKey of ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate?

The InChIKey is FLBMCVXMGMRLIM-SAUCOOFJSA-N. The full InChI is InChI=1S/C36H34N4O7S/c1-3-46-36(44)28-10-8-17-40(23-28)32(41)24-48(45,31-12-5-4-6-13-31)39-34(42)29-19-27(21-37-22-29)15-14-26-9-7-11-30(20-26)38-35(43)33-25(2)16-18-47-33/h4-7,9,11-13,16,18-22,28H,3,8,10,17,23-24H2,1-2H3,(H,38,43)/t28-,48?/m0/s1.

What are the key properties of ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate?

ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate has a molecular weight of 666.76 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 86629491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).