3-{2-amino-3-[(acetamidomethyl)sulfanyl]propanamido}-3-[(1-{[4-carbamimidamido-1-({1-[2-({1-[(1-{2-[(1-{2-[(1-{2-[(1-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl}-3-hydroxy-1-oxopropan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl}carbamoyl)butyl]carbamoyl}ethyl)carbamoyl]propanoic acid

• ChemBase ID: 153362
• Molecular Formular: C69H115N19O22S2
• Molecular Mass: 1626.8955
• Monoisotopic Mass: 1625.79054842
• SMILES: CC(C)C(C(=O)NC(CCSC)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CSCNC(=O)C)N
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(C(O)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSCNC(=O)C)N)CC(=O)O)C)CCCNC(=N)N)CO)CO
• InChI: InChI=1S/C69H115N19O22S2/c1-33(2)50(62(103)77-41(68(109)110)21-27-111-10)81-58(99)47-19-14-25-87(47)66(107)52(35(5)6)83-60(101)48-20-15-26-88(48)67(108)51(34(3)4)82-59(100)45-17-12-23-85(45)65(106)44(30-90)80-63(104)53(37(8)91)84-61(102)46-18-13-24-86(46)64(105)43(29-89)79-56(97)40(16-11-22-73-69(71)72)76-54(95)36(7)75-57(98)42(28-49(93)94)78-55(96)39(70)31-112-32-74-38(9)92/h33-37,39-48,50-53,89-91H,11-32,70H2,1-10H3,(H,74,92)(H,75,98)(H,76,95)(H,77,103)(H,78,96)(H,79,97)(H,80,104)(H,81,99)(H,82,100)(H,83,101)(H,84,102)(H,93,94)(H,109,110)(H4,71,72,73)
• InChIKey: QWNLMQOHNMILPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-amino-3-[(acetamidomethyl)sulfanyl]propanamido}-3-[(1-{[4-carbamimidamido-1-({1-[2-({1-[(1-{2-[(1-{2-[(1-{2-[(1-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl}-3-hydroxy-1-oxopropan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl}carbamoyl)butyl]carbamoyl}ethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-{2-amino-3-[(acetamidomethyl)sulfanyl]propanamido}-3-[(1-{[4-carbamimidamido-1-({1-[2-({1-[(1-{2-[(1-{2-[(1-{2-[(1-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl}-3-hydroxy-1-oxopropan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl}carbamoyl)butyl]carbamoyl}ethyl)carbamoyl]propanoic acid
• Synonyms: Cys[ACM]-Asp-Ala-Arg-Ser-Pro-Thr-Ser-Pro-Val-Pro-Val-Pro-Val-Met; PKC γ; Protein Kinase Cγ Peptide

Database IDs

• CAS Number: 155773-75-4
• MDL Number: MFCD00214380
• PubChem SID: 162247501
• PubChem CID: 4430871

CALCULATED PROPERTIES

• Acid pKa: -1.011277
• H Acceptors: 26
• H Donor: 20
• LogD (pH = 5.5): -12.75807
• LogD (pH = 7.4): -13.005649
• Log P: -12.761964
• Molar Refractivity: 410.9187 cm^3
• Polarizability: 157.31172 Å^3
• Polar Surface Area: 624.55 Å^2
• Rotatable Bonds: 44
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: lyophilized powder

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 - P5579

Specificity
Synthetic peptide corresponding to the C-terminal region of PKC γ (684-697).