6-amino-2-(3-carbamoyl-2-{4-carboxy-2-[3-(4-hydroxyphenyl)-2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}propanamido]butanamido}propanamido)hexanoic acid

• ChemBase ID: 103814
• Molecular Formular: C35H52N8O12
• Molecular Mass: 776.83378
• Monoisotopic Mass: 776.37046914
• SMILES: CC(C)CC(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CC(=O)N
• InChI: InChI=1S/C35H52N8O12/c1-18(2)15-24(41-30(49)21-10-12-28(46)38-21)32(51)42-25(16-19-6-8-20(44)9-7-19)33(52)39-22(11-13-29(47)48)31(50)43-26(17-27(37)45)34(53)40-23(35(54)55)5-3-4-14-36/h6-9,18,21-26,44H,3-5,10-17,36H2,1-2H3,(H2,37,45)(H,38,46)(H,39,52)(H,40,53)(H,41,49)(H,42,51)(H,43,50)(H,47,48)(H,54,55)
• InChIKey: FBSIBBLIIBINON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(3-carbamoyl-2-{4-carboxy-2-[3-(4-hydroxyphenyl)-2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}propanamido]butanamido}propanamido)hexanoic acid
• IUPAC Traditional name: 6-amino-2-(3-carbamoyl-2-{4-carboxy-2-[3-(4-hydroxyphenyl)-2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}propanamido]butanamido}propanamido)hexanoic acid
• Synonyms: pyroGlu-Leu-Tyr-Glu-Asn-Lys; NEUROTENSIN, Fragment 1-6

Database IDs

• CAS Number: 87620-09-5
• PubChem SID: 162090958
• PubChem CID: 44134851

CALCULATED PROPERTIES

• Acid pKa: 3.2254162
• H Acceptors: 13
• H Donor: 11
• LogD (pH = 5.5): -6.837016
• LogD (pH = 7.4): -8.415348
• Log P: -5.5734963
• Molar Refractivity: 190.8085 cm^3
• Polarizability: 74.968315 Å^3
• Polar Surface Area: 338.54 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false