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}carbamoyl)-2-(4-chlorophenyl)ethyl]carbamoyl}-2-(4-chlorophenyl)ethyl)carbamoyl]propyl}pentanediamide

• ChemBase ID: 131260
• Molecular Formular: C63H96Cl2N18O13S
• Molecular Mass: 1416.52014
• Monoisotopic Mass: 1414.65020158
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(Cc1ccc(cc1)Cl)NC(=O)C(Cc1ccc(cc1)Cl)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• 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)Cc1ccc(cc1)Cl)Cc1ccc(cc1)Cl)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C63H96Cl2N18O13S/c1-35(2)31-45(57(91)76-41(53(70)87)25-30-97-3)75-52(86)34-74-54(88)46(32-36-13-17-38(64)18-14-36)80-58(92)47(33-37-15-19-39(65)20-16-37)81-56(90)42(21-23-50(68)84)77-55(89)43(22-24-51(69)85)78-59(93)49-12-8-29-83(49)62(96)44(10-4-5-26-66)79-60(94)48-11-7-28-82(48)61(95)40(67)9-6-27-73-63(71)72/h13-20,35,40-49H,4-12,21-34,66-67H2,1-3H3,(H2,68,84)(H2,69,85)(H2,70,87)(H,74,88)(H,75,86)(H,76,91)(H,77,89)(H,78,93)(H,79,94)(H,80,92)(H,81,90)(H4,71,72,73)
• InChIKey: MYEKEWTXCRYGCH-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}carbamoyl)-2-(4-chlorophenyl)ethyl]carbamoyl}-2-(4-chlorophenyl)ethyl)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}carbamoyl)-2-(4-chlorophenyl)ethyl]carbamoyl}-2-(4-chlorophenyl)ethyl)carbamoyl]propyl}pentanediamide
• Synonyms: [p-Cl-Phe7,8]-Substance P

Database IDs

• CAS Number: 73646-81-8
• MDL Number: MFCD00076786
• PubChem SID: 24899649; 162225538
• PubChem CID: 3281377

CALCULATED PROPERTIES

• Acid pKa: 11.610405
• H Acceptors: 18
• H Donor: 16
• LogD (pH = 5.5): -11.347158
• LogD (pH = 7.4): -9.231099
• Log P: -4.3292813
• Molar Refractivity: 371.7509 cm^3
• Polarizability: 141.29437 Å^3
• Polar Surface Area: 516.63 Å^2
• Rotatable Bonds: 42
• 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

Product Information

• Purity: ≥95% (HPLC)

DETAILS

Sigma Aldrich - S5382

Amino Acid Sequence
Arg-Pro-Lys-Pro-Gln-Gln-Phe(4-Cl)-Phe(4-Cl)-Gly-Leu-Met-NH2
Linkage
Substance P analog that can be tritiated1