2-{2-[2-({1-[5-carbamimidamido-2-(5-carbamimidamido-2-acetamidopentanamido)pentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid

• ChemBase ID: 131990
• Molecular Formular: C40H66N12O9
• Molecular Mass: 859.02704
• Monoisotopic Mass: 858.50757175
• SMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)O)CC(C)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C)CCCNC(=N)N)CCCNC(=N)N)C
• InChI: InChI=1S/C40H66N12O9/c1-6-23(4)32(36(58)50-30(38(60)61)20-22(2)3)51-34(56)29(21-25-13-15-26(54)16-14-25)49-35(57)31-12-9-19-52(31)37(59)28(11-8-18-46-40(43)44)48-33(55)27(47-24(5)53)10-7-17-45-39(41)42/h13-16,22-23,27-32,54H,6-12,17-21H2,1-5H3,(H,47,53)(H,48,55)(H,49,57)(H,50,58)(H,51,56)(H,60,61)(H4,41,42,45)(H4,43,44,46)
• InChIKey: ZUADVYNSAVMKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({1-[5-carbamimidamido-2-(5-carbamimidamido-2-acetamidopentanamido)pentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid
• IUPAC Traditional name: 2-{2-[2-({1-[5-carbamimidamido-2-(5-carbamimidamido-2-acetamidopentanamido)pentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid
• Synonyms: Nα-Acetyl-Neurotensin Fragment 8-13

Database IDs

• CAS Number: 74853-69-3
• MDL Number: MFCD00076687
• PubChem SID: 162226267
• PubChem CID: 4464154

CALCULATED PROPERTIES

• Acid pKa: 3.7228653
• H Acceptors: 15
• H Donor: 13
• LogD (pH = 5.5): -5.117638
• LogD (pH = 7.4): -5.1087465
• Log P: -4.889121
• Molar Refractivity: 244.8389 cm^3
• Polarizability: 86.78703 Å^3
• Polar Surface Area: 347.14 Å^2
• Rotatable Bonds: 25
• 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 - N0511

Amino Acid Sequence
Ac-Arg-Arg-Pro-Tyr-Ile-Leu