(4S)-4-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]hexanamido]hexanamido]-4-carboxybutanamido]-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

• ChemBase ID: 131589
• Molecular Formular: C76H111N15O17
• Molecular Mass: 1506.78484
• Monoisotopic Mass: 1505.82823717
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccc(cc1)O)[C@H](CC)C)CCC(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N)CCCCN)CCCCN
• InChI: InChI=1S/C76H111N15O17/c1-3-47(2)65(75(106)89-61(45-51-31-33-52(92)34-32-51)73(104)87-59(43-48-21-7-4-8-22-48)72(103)88-60(44-49-23-9-5-10-24-49)74(105)90-62(76(107)108)46-50-25-11-6-12-26-50)91-71(102)58(36-38-64(95)96)86-70(101)57(35-37-63(93)94)85-69(100)56(30-16-20-42-80)84-68(99)55(29-15-19-41-79)83-67(98)54(28-14-18-40-78)82-66(97)53(81)27-13-17-39-77/h4-12,21-26,31-34,47,53-62,65,92H,3,13-20,27-30,35-46,77-81H2,1-2H3,(H,82,97)(H,83,98)(H,84,99)(H,85,100)(H,86,101)(H,87,104)(H,88,103)(H,89,106)(H,90,105)(H,91,102)(H,93,94)(H,95,96)(H,107,108)/t47-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-/m0/s1
• InChIKey: HZIZXPQPMLJFDX-LOSRPROKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]hexanamido]hexanamido]-4-carboxybutanamido]-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (4S)-4-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]hexanamido]hexanamido]-4-carboxybutanamido]-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
• Synonyms: Src kinase (Csk) peptide substrate

Database IDs

• MDL Number: MFCD02093597
• PubChem SID: 162225867
• PubChem CID: 71308455

CALCULATED PROPERTIES

• Acid pKa: 3.1228452
• H Acceptors: 22
• H Donor: 19
• LogD (pH = 5.5): -11.815868
• LogD (pH = 7.4): -9.262835
• Log P: -6.7349114
• Molar Refractivity: 398.3544 cm^3
• Polarizability: 156.89276 Å^3
• Polar Surface Area: 553.23 Å^2
• Rotatable Bonds: 53
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - C276

Amino Acid Sequence
Lys-Lys-Lys-Lys-Glu-Glu-Ile-Tyr-Phe-Phe-Phe
Biochem/physiol Actions
C-terminal Src kinase (Csk) peptide substrate.