2-[2-({1-[2-(2-{2-[(1-{2-[2-(2-{[1-(2-amino-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)propanamido]-3-carbamoylpropanoyl}pyrrolidin-2-yl)formamido]-3-carbamoylpropanamido}propanamido)-3-carbamoylpropanoyl]pyrrolidin-2-yl}formamido)-3-carbamoylpropanamido]propanoic acid

• ChemBase ID: 131866
• Molecular Formular: C48H74N18O19
• Molecular Mass: 1207.21036
• Monoisotopic Mass: 1206.53776224
• SMILES: CC(C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C1CCCN1C(=O)C(CC(=O)N)N
• Canonical SMILES: NC(=O)CC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)C)CC(=O)N)CC(=O)N)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(=O)N)N)CC(=O)N)C)CC(=O)N
• InChI: InChI=1S/C48H74N18O19/c1-19(56-39(75)23(14-32(51)68)59-42(78)28-7-4-10-64(28)45(81)22(49)13-31(50)67)37(73)62-26(17-35(54)71)46(82)65-11-5-8-29(65)43(79)60-24(15-33(52)69)40(76)57-20(2)38(74)63-27(18-36(55)72)47(83)66-12-6-9-30(66)44(80)61-25(16-34(53)70)41(77)58-21(3)48(84)85/h19-30H,4-18,49H2,1-3H3,(H2,50,67)(H2,51,68)(H2,52,69)(H2,53,70)(H2,54,71)(H2,55,72)(H,56,75)(H,57,76)(H,58,77)(H,59,78)(H,60,79)(H,61,80)(H,62,73)(H,63,74)(H,84,85)
• InChIKey: WSHXGXJWMNWORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({1-[2-(2-{2-[(1-{2-[2-(2-{[1-(2-amino-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)propanamido]-3-carbamoylpropanoyl}pyrrolidin-2-yl)formamido]-3-carbamoylpropanamido}propanamido)-3-carbamoylpropanoyl]pyrrolidin-2-yl}formamido)-3-carbamoylpropanamido]propanoic acid
• IUPAC Traditional name: 2-[2-({1-[2-(2-{2-[(1-{2-[2-(2-{[1-(2-amino-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)propanamido]-3-carbamoylpropanoyl}pyrrolidin-2-yl)formamido]-3-carbamoylpropanamido}propanamido)-3-carbamoylpropanoyl]pyrrolidin-2-yl}formamido)-3-carbamoylpropanamido]propanoic acid
• Synonyms: Asn-Pro-Asn-Ala-Asn-Pro-Asn-Ala-Asn-Pro-Asn-Ala

Database IDs

• CAS Number: 112898-08-5
• MDL Number: MFCD00081016
• PubChem SID: 162226143
• PubChem CID: 4175205

CALCULATED PROPERTIES

• Acid pKa: 3.237477
• H Acceptors: 20
• H Donor: 16
• LogD (pH = 5.5): -16.618849
• LogD (pH = 7.4): -17.07399
• Log P: -16.615097
• Molar Refractivity: 280.9816 cm^3
• Polarizability: 110.51137 Å^3
• Polar Surface Area: 615.59 Å^2
• Rotatable Bonds: 32
• 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

DETAILS

Sigma Aldrich - A6546

Application
Antigen for raising antibodies to the Cs protein. Such antibodies recognize native CS protein and block Plasmodium falciparum sporozoite invasion of human hepatoma cells in vitro.
Other Notes
Repetitive sequence from the circumsporozoite (CS) protein of Plasmodium falciparum.