2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}(methyl)carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide

• ChemBase ID: 103833
• Molecular Formular: C64H100N18O13S
• Molecular Mass: 1361.6566
• Monoisotopic Mass: 1360.74379635
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)CN(C)C(=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)C1CCCN1C(=O)C(N)CCCNC(=N)N)C(=O)N
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C64H100N18O13S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-96-4)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)
• InChIKey: CMARLNZAQITWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}(methyl)carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
• IUPAC Traditional name: 2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}(methyl)carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
• Synonyms: [Sar^9]-SUBSTANCE P; Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Sar-Leu-Met-NH₂; Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Sar-Leu-Met-NH2; [Sar9]-Substance P

Database IDs

• CAS Number: 77128-75-7
• MDL Number: MFCD00080118
• PubChem SID: 162102938; 24899717
• PubChem CID: 5049868

CALCULATED PROPERTIES

• Acid pKa: 11.49007
• H Acceptors: 18
• H Donor: 15
• LogD (pH = 5.5): -12.331716
• LogD (pH = 7.4): -10.226671
• Log P: -5.5302444
• Molar Refractivity: 367.038 cm^3
• Polarizability: 139.29059 Å^3
• Polar Surface Area: 507.84 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - S6636

Biochem/physiol Actions
NK-1 receptor agonist.

REFERENCES

• Sandberg, B.E.B., et al., Eur. J. Biochem., 114: 329, (1981).