(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanamido]propanamido]-5-carbamimidamidopentanamido]hexanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]hexanamido]-3-carbamoylpropanamido]-3-methylbutanoic acid

• ChemBase ID: 133466
• Molecular Formular: C67H118N26O17
• Molecular Mass: 1559.81782
• Monoisotopic Mass: 1558.91682645
• SMILES: C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N
• Canonical SMILES: NCCCC[C@@H](C(=O)NCC(=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)C(C)C)CC(=O)N)CCCCN)CCC(=O)N)CCCNC(=N)N)CC(C)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)Cc1ccccc1)C)CCCNC(=N)N
• InChI: InChI=1S/C67H118N26O17/c1-35(2)30-45(61(106)88-43(22-15-29-81-67(77)78)57(102)89-44(23-24-49(71)95)59(104)87-41(20-10-12-26-69)58(103)92-47(32-50(72)96)62(107)93-52(36(3)4)64(109)110)91-63(108)48(34-94)84-51(97)33-82-55(100)40(19-9-11-25-68)86-56(101)42(21-14-28-80-66(75)76)85-53(98)37(5)83-60(105)46(31-38-16-7-6-8-17-38)90-54(99)39(70)18-13-27-79-65(73)74/h6-8,16-17,35-37,39-48,52,94H,9-15,18-34,68-70H2,1-5H3,(H2,71,95)(H2,72,96)(H,82,100)(H,83,105)(H,84,97)(H,85,98)(H,86,101)(H,87,104)(H,88,106)(H,89,102)(H,90,99)(H,91,108)(H,92,103)(H,93,107)(H,109,110)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-/m0/s1
• InChIKey: JLTBKSGYPRXXGI-WMJPZMSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanamido]propanamido]-5-carbamimidamidopentanamido]hexanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]hexanamido]-3-carbamoylpropanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanamido]propanamido]-5-carbamimidamidopentanamido]hexanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]hexanamido]-3-carbamoylpropanamido]-3-methylbutanoic acid
• Synonyms: [Ser25]-Protein Kinase C fragment 19-31

Database IDs

• CAS Number: 136795-05-6
• MDL Number: MFCD00076724
• PubChem SID: 162227743
• PubChem CID: 25085169

CALCULATED PROPERTIES

• Acid pKa: 3.3463705
• H Acceptors: 29
• H Donor: 28
• LogD (pH = 5.5): -25.165287
• LogD (pH = 7.4): -22.634417
• Log P: -12.49661
• Molar Refractivity: 427.7761 cm^3
• Polarizability: 154.8178 Å^3
• Polar Surface Area: 756.67 Å^2
• Rotatable Bonds: 56
• 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

Pharmacology Properties

• Gene Information: human ... PRKCB(5579)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - P1835

Amino Acid Sequence
Arg-Phe-Ala-Arg-Lys-Gly-Ser-Leu-Arg-Gln-Lys-Asn-Val
Substrates
Protein kinase C substrate, Km = 0.2μM