5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid

C32H37N5O8S — CID 88850344

About 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid

5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid (PubChem CID 88850344) has the molecular formula C32H37N5O8S and a molecular weight of 651.74 g/mol. Its IUPAC name is 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid
• PubChem CID: 88850344
• Molecular Formula: C32H37N5O8S
• Molecular Weight: 651.74 g/mol
• Exact Mass: 651.24
• IUPAC Name: 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid
• SMILES: CC(C)(C)c1cc(NC(=O)c2cccc(C#Cc3cc(C(=O)N=S(=O)(CCCCC(=O)O)CCCCC(=O)O)cnc3N)c2)no1
• InChI: InChI=1S/C32H37N5O8S/c1-32(2,3)25-19-26(36-45-25)35-30(42)23-10-8-9-21(17-23)13-14-22-18-24(20-34-29(22)33)31(43)37-46(44,15-6-4-11-27(38)39)16-7-5-12-28(40)41/h8-10,17-20H,4-7,11-12,15-16H2,1-3H3,(H2,33,34)(H,38,39)(H,40,41)(H,35,36,42)
• InChIKey: YCMGDACWVFWIMX-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 215.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.74
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
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 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid?

The IUPAC name of 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid (CID 88850344) is 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid.

What is the SMILES notation for 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid?

The canonical SMILES for 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid is CC(C)(C)c1cc(NC(=O)c2cccc(C#Cc3cc(C(=O)N=S(=O)(CCCCC(=O)O)CCCCC(=O)O)cnc3N)c2)no1.

What is the InChIKey of 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid?

The InChIKey is YCMGDACWVFWIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O8S/c1-32(2,3)25-19-26(36-45-25)35-30(42)23-10-8-9-21(17-23)13-14-22-18-24(20-34-29(22)33)31(43)37-46(44,15-6-4-11-27(38)39)16-7-5-12-28(40)41/h8-10,17-20H,4-7,11-12,15-16H2,1-3H3,(H2,33,34)(H,38,39)(H,40,41)(H,35,36,42).

What are the key properties of 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid?

5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid has a molecular weight of 651.74 g/mol, XLogP of 4.72, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid is sourced from PubChem (CID 88850344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).