(2S)-5-carbamimidamido-2-{[5-(diphenylmethyl)furan-2-yl]formamido}pentanoic acid hydrate

• ChemBase ID: 154462
• Molecular Formular: C24H28N4O5
• Molecular Mass: 452.50292
• Monoisotopic Mass: 452.20597002
• SMILES: c1ccc(cc1)C(c1ccccc1)c1ccc(o1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O.O
• Canonical SMILES: O=C(c1ccc(o1)C(c1ccccc1)c1ccccc1)N[C@H](C(=O)O)CCCNC(=N)N.O
• InChI: InChI=1S/C24H26N4O4.H2O/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17;/h1-6,8-11,13-14,18,21H,7,12,15H2,(H,28,29)(H,30,31)(H4,25,26,27);1H2/t18-;/m0./s1
• InChIKey: SFOGIFDRPRBBFF-FERBBOLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-{[5-(diphenylmethyl)furan-2-yl]formamido}pentanoic acid hydrate
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-{[5-(diphenylmethyl)furan-2-yl]formamido}pentanoic acid hydrate
• Synonyms: Compound 5; N2-[[5-(Diphenylmethyl)-2-furanyl]carbonyl]-L-Arginine hydrate

Database IDs

• CAS Number: 945254-73-9(anhydrous)
• MDL Number: MFCD11114383
• PubChem SID: 162248601
• PubChem CID: 71311870

CALCULATED PROPERTIES

• Acid pKa: 3.570144
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.9498447
• LogD (pH = 7.4): 0.9539909
• Log P: 0.95400035
• Molar Refractivity: 130.7636 cm^3
• Polarizability: 45.554245 Å^3
• Polar Surface Area: 141.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H26N4O4 · xH2O

DETAILS

Sigma Aldrich - D6819

Biochem/physiol Actions
N2-[[5-(Diphenylmethyl)-2-furanyl]carbonyl]-L-Arginine hydrate is a C3a receptor antagonist. The Complement component 3a receptor is a G protein-coupled receptor protein involved in the complement system.