N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methyl-2-[2-(2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-phenylpropanamido)acetamido]pentanamide

• ChemBase ID: 153370
• Molecular Formular: C36H49N7O7S
• Molecular Mass: 723.88196
• Monoisotopic Mass: 723.34141794
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1)CC(C)C
• InChI: InChI=1S/C36H49N7O7S/c1-22(2)18-27(35(49)41-25(32(37)46)16-17-51-3)40-31(45)21-38-33(47)28(19-23-10-6-4-7-11-23)42-36(50)29(20-24-12-8-5-9-13-24)43-34(48)26-14-15-30(44)39-26/h4-13,22,25-29H,14-21H2,1-3H3,(H2,37,46)(H,38,47)(H,39,44)(H,40,45)(H,41,49)(H,42,50)(H,43,48)
• InChIKey: CTTLAZLIKHEYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methyl-2-[2-(2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-phenylpropanamido)acetamido]pentanamide
• IUPAC Traditional name: N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methyl-2-[2-(2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-phenylpropanamido)acetamido]pentanamide
• Synonyms: pGlu-Phe-Phe-Gly-Leu-Met-NH2; [pGlu6]-Substance P Fragment 6-11

Database IDs

• CAS Number: 61123-13-5
• MDL Number: MFCD00080132
• PubChem SID: 24899545; 162247509
• PubChem CID: 3625616

CALCULATED PROPERTIES

• Acid pKa: 11.157517
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): 0.27021885
• LogD (pH = 7.4): 0.27015248
• Log P: 0.2702197
• Molar Refractivity: 191.9034 cm^3
• Polarizability: 74.9871 Å^3
• Polar Surface Area: 217.69 Å^2
• Rotatable Bonds: 20
• 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% (HPLC)
• Empirical Formula (Hill Notation): C36H49N7O7S

DETAILS

Sigma Aldrich - S3136

Biochem/physiol Actions
Substance P agonist; increased blood pressure when injected into cerebral ventricles of rat.