2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

• ChemBase ID: 153550
• Molecular Formular: C22H33N5O5
• Molecular Mass: 447.52792
• Monoisotopic Mass: 447.24816918
• SMILES: CC(C)CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: CC(CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)N)C
• InChI: InChI=1S/C22H33N5O5/c1-13(2)10-17(20(30)25-12-19(24)29)26-21(31)18-4-3-9-27(18)22(32)16(23)11-14-5-7-15(28)8-6-14/h5-8,13,16-18,28H,3-4,9-12,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)
• InChIKey: FEARKJXFXOBPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide
• IUPAC Traditional name: 2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide
• Synonyms: [Tyr6]-Oxytocin fragment 6-9; Tyr-Pro-Leu-Gly amide

Database IDs

• CAS Number: 77133-61-0
• MDL Number: MFCD00076607
• PubChem SID: 162247689
• PubChem CID: 3391947

CALCULATED PROPERTIES

• Acid pKa: 9.510562
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.8505032
• LogD (pH = 7.4): -1.1809748
• Log P: -0.8240396
• Molar Refractivity: 117.6804 cm^3
• Polarizability: 46.0924 Å^3
• Polar Surface Area: 167.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C22H33N5O5