N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}-2-(pyrrolidin-2-ylformamido)pentanediamide

• ChemBase ID: 132237
• Molecular Formular: C46H67N11O10S
• Molecular Mass: 966.15688
• Monoisotopic Mass: 965.4793084
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1)CCC(=O)N)CCC(=O)N)Cc1ccccc1)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C46H67N11O10S/c1-27(2)23-34(45(66)53-30(40(49)61)20-22-68-3)52-39(60)26-51-41(62)35(24-28-11-6-4-7-12-28)56-46(67)36(25-29-13-8-5-9-14-29)57-44(65)33(17-19-38(48)59)55-43(64)32(16-18-37(47)58)54-42(63)31-15-10-21-50-31/h4-9,11-14,27,30-36,50H,10,15-26H2,1-3H3,(H2,47,58)(H2,48,59)(H2,49,61)(H,51,62)(H,52,60)(H,53,66)(H,54,63)(H,55,64)(H,56,67)(H,57,65)
• InChIKey: XVTHVTVZLLFSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}-2-(pyrrolidin-2-ylformamido)pentanediamide
• IUPAC Traditional name: N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}-2-(pyrrolidin-2-ylformamido)pentanediamide
• Synonyms: Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2; Substance P Fragment 4-11 acetate salt

Database IDs

• MDL Number: MFCD00133825
• PubChem SID: 162226514; 24899435
• PubChem CID: 3431402

CALCULATED PROPERTIES

• Acid pKa: 11.517825
• H Acceptors: 11
• H Donor: 11
• LogD (pH = 5.5): -5.5034623
• LogD (pH = 7.4): -4.4087677
• Log P: -2.3304765
• Molar Refractivity: 251.6999 cm^3
• Polarizability: 98.63998 Å^3
• Polar Surface Area: 345.0 Å^2
• Rotatable Bonds: 30
• 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: ≥97% (HPLC)

DETAILS

Sigma Aldrich - S0397

Amino Acid Sequence
Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2
Biochem/physiol Actions
Potent substance P agonist in vivo and in vitro.