2-(2-{2-[2-(5-carbamimidamido-2-acetamidopentanamido)-3-phenylpropanamido]-N-methyl-3-phenylpropanamido}acetamido)-N-(1-carbamoyl-3-methanesulfonylpropyl)-4-methylpentanamide

• ChemBase ID: 155261
• Molecular Formular: C40H60N10O9S
• Molecular Mass: 857.031
• Monoisotopic Mass: 856.42654455
• SMILES: CC(C)CC(C(=O)NC(CCS(=O)(=O)C)C(=O)N)NC(=O)CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)N)CCS(=O)(=O)C)NC(=O)CN(C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C)CCCNC(=N)N)C)C
• InChI: InChI=1S/C40H60N10O9S/c1-25(2)21-31(37(55)47-29(35(41)53)18-20-60(5,58)59)46-34(52)24-50(4)39(57)33(23-28-15-10-7-11-16-28)49-38(56)32(22-27-13-8-6-9-14-27)48-36(54)30(45-26(3)51)17-12-19-44-40(42)43/h6-11,13-16,25,29-33H,12,17-24H2,1-5H3,(H2,41,53)(H,45,51)(H,46,52)(H,47,55)(H,48,54)(H,49,56)(H4,42,43,44)
• InChIKey: YJXVNOJCEZCWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(5-carbamimidamido-2-acetamidopentanamido)-3-phenylpropanamido]-N-methyl-3-phenylpropanamido}acetamido)-N-(1-carbamoyl-3-methanesulfonylpropyl)-4-methylpentanamide
• IUPAC Traditional name: 2-(2-{2-[2-(5-carbamimidamido-2-acetamidopentanamido)-3-phenylpropanamido]-N-methyl-3-phenylpropanamido}acetamido)-N-(1-carbamoyl-3-methanesulfonylpropyl)-4-methylpentanamide
• Synonyms: Acetyl-[Arg6, Sar9, Met(O2)11]-Substance P Fragment 6-11

Database IDs

• CAS Number: 121951-71-1
• MDL Number: MFCD00076798
• PubChem SID: 24899517; 162249399
• PubChem CID: 4602894

CALCULATED PROPERTIES

• Acid pKa: 11.505887
• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): -4.9705048
• LogD (pH = 7.4): -4.964483
• Log P: -3.3337476
• Molar Refractivity: 233.5883 cm^3
• Polarizability: 87.271034 Å^3
• Polar Surface Area: 304.94 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

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

Pharmacology Properties

• Gene Information: human ... TAC1(6863)

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C40H60N10O9S

DETAILS

Sigma Aldrich - S2275

Amino Acid Sequence
Ac-Arg-Phe-Phe-Sar-Leu-Met[O]2-NH2
Biochem/physiol Actions
Selective NK-1 receptor agonist.