2-[2-(2-{2-[6-amino-2-(3-hydroxy-2-{2-[2-({1-[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetamido]acetamido}propanamido)hexanamido]-3-methylbutanamido}-3-methylpentanamido)-4-methylpentanamido]-3-phenylpropanoic acid

• ChemBase ID: 132270
• Molecular Formular: C54H84N12O14
• Molecular Mass: 1125.31676
• Monoisotopic Mass: 1124.62299543
• SMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC(=O)N1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CC(C)C)C(CC)C)C(C)C)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC(=O)N1)CO
• InChI: InChI=1S/C54H84N12O14/c1-7-32(6)45(51(76)61-36(25-30(2)3)47(72)62-37(54(79)80)26-33-15-9-8-10-16-33)64-50(75)44(31(4)5)63-46(71)34(17-11-12-22-55)60-48(73)38(29-67)59-43(70)28-56-42(69)27-57-49(74)39-18-13-23-65(39)53(78)40-19-14-24-66(40)52(77)35-20-21-41(68)58-35/h8-10,15-16,30-32,34-40,44-45,67H,7,11-14,17-29,55H2,1-6H3,(H,56,69)(H,57,74)(H,58,68)(H,59,70)(H,60,73)(H,61,76)(H,62,72)(H,63,71)(H,64,75)(H,79,80)
• InChIKey: QXXBUXBKXUHVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{2-[6-amino-2-(3-hydroxy-2-{2-[2-({1-[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetamido]acetamido}propanamido)hexanamido]-3-methylbutanamido}-3-methylpentanamido)-4-methylpentanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-(2-{2-[6-amino-2-(3-hydroxy-2-{2-[2-({1-[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetamido]acetamido}propanamido)hexanamido]-3-methylbutanamido}-3-methylpentanamido)-4-methylpentanamido]-3-phenylpropanoic acid
• Synonyms: pGlu-Pro-Pro-Gly-Gly-Ser-Lys-Val-Ile-Leu-Phe; Hydra Peptide

Database IDs

• CAS Number: 79943-68-3
• MDL Number: MFCD00133406
• PubChem SID: 162226547
• PubChem CID: 4056971

CALCULATED PROPERTIES

• Acid pKa: 3.6097963
• H Acceptors: 15
• H Donor: 12
• LogD (pH = 5.5): -5.1630545
• LogD (pH = 7.4): -5.1592155
• Log P: -5.15887
• Molar Refractivity: 287.1929 cm^3
• Polarizability: 112.79923 Å^3
• Polar Surface Area: 386.07 Å^2
• Rotatable Bonds: 31
• 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 - H4770

Biochem/physiol Actions
Hydra morphogenic peptide
Linkage
Similar to H 2136, but produced by Sigma