methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate

C29H33N5O6S — CID 118130105

About methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate

methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate (PubChem CID 118130105) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate
• PubChem CID: 118130105
• Molecular Formula: C29H33N5O6S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.22
• IUPAC Name: methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate
• SMILES: COC(=O)CCCCS(C)(=O)=NC(=O)c1cnc(N)c(C#Cc2cccc(C(=O)Nc3cc(C(C)(C)C)on3)c2)c1
• InChI: InChI=1S/C29H33N5O6S/c1-29(2,3)23-17-24(33-40-23)32-27(36)21-10-8-9-19(15-21)12-13-20-16-22(18-31-26(20)30)28(37)34-41(5,38)14-7-6-11-25(35)39-4/h8-10,15-18H,6-7,11,14H2,1-5H3,(H2,30,31)(H,32,33,36)
• InChIKey: LFRLYJOQYBDOIR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 166.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate?

The IUPAC name of methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate (CID 118130105) is methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate.

What is the SMILES notation for methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate?

The canonical SMILES for methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate is COC(=O)CCCCS(C)(=O)=NC(=O)c1cnc(N)c(C#Cc2cccc(C(=O)Nc3cc(C(C)(C)C)on3)c2)c1.

What is the InChIKey of methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate?

The InChIKey is LFRLYJOQYBDOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-29(2,3)23-17-24(33-40-23)32-27(36)21-10-8-9-19(15-21)12-13-20-16-22(18-31-26(20)30)28(37)34-41(5,38)14-7-6-11-25(35)39-4/h8-10,15-18H,6-7,11,14H2,1-5H3,(H2,30,31)(H,32,33,36).

What are the key properties of methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate?

methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate has a molecular weight of 579.68 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoate is sourced from PubChem (CID 118130105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).