2-{2-[2-(2-{2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanamido}-3-phenylpropanamido)acetamido]-4-methylpentanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 133641
• Molecular Formular: C63H97N17O14S
• Molecular Mass: 1348.61478
• Monoisotopic Mass: 1347.71216187
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)O)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)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)O)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C63H97N17O14S/c1-37(2)33-45(56(87)76-44(62(93)94)27-32-95-3)72-52(83)36-71-53(84)46(34-38-15-6-4-7-16-38)77-57(88)47(35-39-17-8-5-9-18-39)78-55(86)41(23-25-50(66)81)73-54(85)42(24-26-51(67)82)74-58(89)49-22-14-31-80(49)61(92)43(20-10-11-28-64)75-59(90)48-21-13-30-79(48)60(91)40(65)19-12-29-70-63(68)69/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,81)(H2,67,82)(H,71,84)(H,72,83)(H,73,85)(H,74,89)(H,75,90)(H,76,87)(H,77,88)(H,78,86)(H,93,94)(H4,68,69,70)
• InChIKey: XHWDVRRNQHMAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-{2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanamido}-3-phenylpropanamido)acetamido]-4-methylpentanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{2-[2-(2-{2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanamido}-3-phenylpropanamido)acetamido]-4-methylpentanamido}-4-(methylsulfanyl)butanoic acid
• Synonyms: [Met-OH11]-Substance P

Database IDs

• CAS Number: 71977-09-8
• MDL Number: MFCD00076781
• PubChem SID: 24899513; 162227918
• PubChem CID: 5048481

CALCULATED PROPERTIES

• Acid pKa: -0.7464545
• H Acceptors: 19
• H Donor: 16
• LogD (pH = 5.5): -10.982937
• LogD (pH = 7.4): -8.878451
• Log P: -5.9284077
• Molar Refractivity: 360.3191 cm^3
• Polarizability: 136.7896 Å^3
• Polar Surface Area: 510.84 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

Pharmacology Properties

• Gene Information: human ... TAC1(6863)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - S2136

Amino Acid Sequence
Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met
Biochem/physiol Actions
NK-1 agonist