4-[(1-carboxy-2-hydroxypropyl)carbamoyl]-4-{[1-(4-carboxy-2-{[1-(1-{1-[2-({1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl}pyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}butanoyl)pyrrolidin-2-yl]formamido}butanoic acid

• ChemBase ID: 153517
• Molecular Formular: C54H84N12O18
• Molecular Mass: 1189.31436
• Monoisotopic Mass: 1188.60265391
• SMILES: CC(C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCCN)N)O
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)C(O)C)CCC(=O)O)CCC(=O)O)C(O)C)N
• InChI: InChI=1S/C54H84N12O18/c1-29(67)42(59-47(76)36-14-7-25-63(36)50(79)37-15-8-26-64(37)48(77)31(56)11-3-4-22-55)53(82)66-28-10-17-39(66)52(81)65-27-9-16-38(65)51(80)62-24-6-13-35(62)46(75)58-33(19-21-41(71)72)49(78)61-23-5-12-34(61)45(74)57-32(18-20-40(69)70)44(73)60-43(30(2)68)54(83)84/h29-39,42-43,67-68H,3-28,55-56H2,1-2H3,(H,57,74)(H,58,75)(H,59,76)(H,60,73)(H,69,70)(H,71,72)(H,83,84)
• InChIKey: DECUQDWFTZZXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-carboxy-2-hydroxypropyl)carbamoyl]-4-{[1-(4-carboxy-2-{[1-(1-{1-[2-({1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl}pyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}butanoyl)pyrrolidin-2-yl]formamido}butanoic acid
• IUPAC Traditional name: 4-[(1-carboxy-2-hydroxypropyl)carbamoyl]-4-{[1-(4-carboxy-2-{[1-(1-{1-[2-({1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl}pyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}butanoyl)pyrrolidin-2-yl]formamido}butanoic acid
• Synonyms: Lys-Pro-Pro-Thr-Pro-Pro-Pro-Glu-Pro-Glu-Thr

Database IDs

• CAS Number: 75813-50-2
• MDL Number: MFCD00133517
• PubChem SID: 162247656
• PubChem CID: 3591169

CALCULATED PROPERTIES

• Acid pKa: 2.8781939
• H Acceptors: 20
• H Donor: 11
• LogD (pH = 5.5): -12.398417
• LogD (pH = 7.4): -14.134737
• Log P: -11.259181
• Molar Refractivity: 290.4239 cm^3
• Polarizability: 114.32058 Å^3
• Polar Surface Area: 442.66 Å^2
• Rotatable Bonds: 27
• 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)
• Empirical Formula (Hill Notation): C54H84N12O18

DETAILS

Sigma Aldrich - L0765

Other Notes
Carboxy-terminal sequence of SV40 tumor antigen