2-({1-[6-amino-2-(pyrrolidin-2-ylformamido)hexanoyl]pyrrolidin-2-yl}formamido)-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}pentanediamide

• ChemBase ID: 132246
• Molecular Formular: C57H86N14O12S
• Molecular Mass: 1191.44434
• Monoisotopic Mass: 1190.62703526
• 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)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1
• InChI: InChI=1S/C57H86N14O12S/c1-34(2)30-42(54(80)65-37(49(61)75)25-29-84-3)64-48(74)33-63-50(76)43(31-35-14-6-4-7-15-35)69-55(81)44(32-36-16-8-5-9-17-36)70-53(79)39(21-23-46(59)72)66-52(78)40(22-24-47(60)73)67-56(82)45-20-13-28-71(45)57(83)41(18-10-11-26-58)68-51(77)38-19-12-27-62-38/h4-9,14-17,34,37-45,62H,10-13,18-33,58H2,1-3H3,(H2,59,72)(H2,60,73)(H2,61,75)(H,63,76)(H,64,74)(H,65,80)(H,66,78)(H,67,82)(H,68,77)(H,69,81)(H,70,79)
• InChIKey: HGUMOPZYRIFNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[6-amino-2-(pyrrolidin-2-ylformamido)hexanoyl]pyrrolidin-2-yl}formamido)-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}pentanediamide
• IUPAC Traditional name: 2-({1-[6-amino-2-(pyrrolidin-2-ylformamido)hexanoyl]pyrrolidin-2-yl}formamido)-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}pentanediamide
• Synonyms: Deca-Substance P; Substance P Fragment 2-11 acetate salt; P 物质片段 2-11 乙酸盐

Database IDs

• MDL Number: MFCD00133823
• PubChem SID: 162226523
• PubChem CID: 5207134

CALCULATED PROPERTIES

• Acid pKa: 11.53853
• H Acceptors: 14
• H Donor: 13
• LogD (pH = 5.5): -9.459715
• LogD (pH = 7.4): -7.9434752
• Log P: -3.2627497
• Molar Refractivity: 311.296 cm^3
• Polarizability: 122.14463 Å^3
• Polar Surface Area: 420.43 Å^2
• Rotatable Bonds: 37
• 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 - S1386

Amino Acid Sequence
Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2

Sigma Aldrich - S0272

Amino Acid Sequence
Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2
Biochem/physiol Actions
Substance P agonist