2-amino-N-{1-[2-({1-[(1-{[2-(2-{[1-({1-[({[1-({1-[(1-carbamoyl-2-hydroxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-2-oxoethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-methylpentanamide

• ChemBase ID: 133687
• Molecular Formular: C68H114N14O14
• Molecular Mass: 1351.71816
• Monoisotopic Mass: 1350.8638944
• SMILES: CCC(C)C(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)N)N
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(O)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)Cc1ccccc1)C(C)C)N)C
• InChI: InChI=1S/C68H114N14O14/c1-16-42(14)55(69)67(95)79-56(41(12)13)68(96)82-27-21-25-52(82)66(94)78-50(33-44-22-18-17-19-23-44)63(91)75-46(29-37(4)5)60(88)72-35-54(85)81-26-20-24-51(81)65(93)77-48(31-39(8)9)62(90)74-45(28-36(2)3)59(87)71-34-53(84)73-47(30-38(6)7)61(89)76-49(32-40(10)11)64(92)80-57(43(15)83)58(70)86/h17-19,22-23,36-43,45-52,55-57,83H,16,20-21,24-35,69H2,1-15H3,(H2,70,86)(H,71,87)(H,72,88)(H,73,84)(H,74,90)(H,75,91)(H,76,89)(H,77,93)(H,78,94)(H,79,95)(H,80,92)
• InChIKey: HKVLHTFAJKJVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{1-[2-({1-[(1-{[2-(2-{[1-({1-[({[1-({1-[(1-carbamoyl-2-hydroxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-2-oxoethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-methylpentanamide
• IUPAC Traditional name: 2-amino-N-{1-[2-({1-[(1-{[2-(2-{[1-({1-[({[1-({1-[(1-carbamoyl-2-hydroxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-2-oxoethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-methylpentanamide
• Synonyms: Icaria Chemotactic Peptide; Ile-Val-Pro-Phe-Leu-Gly-Pro-Leu-Leu-Gly-Leu-Leu-Thr-amide

Database IDs

• CAS Number: 97055-09-9
• MDL Number: MFCD00133415
• PubChem SID: 162227964
• PubChem CID: 4684007

CALCULATED PROPERTIES

• Acid pKa: 11.536656
• H Acceptors: 15
• H Donor: 13
• LogD (pH = 5.5): -1.4390714
• LogD (pH = 7.4): 0.23372315
• Log P: 1.1000221
• Molar Refractivity: 357.8204 cm^3
• Polarizability: 141.09166 Å^3
• Polar Surface Area: 420.96 Å^2
• Rotatable Bonds: 39
• 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: ≥97% (HPLC)