(2S)-N-[(1S)-5-amino-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pentyl]-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}propanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]pentanediamide

• ChemBase ID: 134118
• Molecular Formular: C67H119N27O15
• Molecular Mass: 1542.83366
• Monoisotopic Mass: 1541.93789624
• SMILES: C[C@@H](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)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)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)N)C(C)C)CC(=O)N)CCCCN)CCC(=O)N)CCCNC(=N)N)CC(C)C)C)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/C67H119N27O15/c1-35(2)31-46(63(108)89-44(23-16-30-82-67(78)79)59(104)90-45(24-25-49(71)95)61(106)88-42(21-11-13-27-69)60(105)93-48(33-50(72)96)64(109)94-52(36(3)4)53(73)98)91-54(99)37(5)84-51(97)34-83-57(102)41(20-10-12-26-68)87-58(103)43(22-15-29-81-66(76)77)86-55(100)38(6)85-62(107)47(32-39-17-8-7-9-18-39)92-56(101)40(70)19-14-28-80-65(74)75/h7-9,17-18,35-38,40-48,52H,10-16,19-34,68-70H2,1-6H3,(H2,71,95)(H2,72,96)(H2,73,98)(H,83,102)(H,84,97)(H,85,107)(H,86,100)(H,87,103)(H,88,106)(H,89,108)(H,90,104)(H,91,99)(H,92,101)(H,93,105)(H,94,109)(H4,74,75,80)(H4,76,77,81)(H4,78,79,82)/t37-,38-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-/m0/s1
• InChIKey: QDDOQMZRGAPDJZ-XYICCSMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(1S)-5-amino-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pentyl]-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}propanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]pentanediamide
• IUPAC Traditional name: (2S)-N-[(1S)-5-amino-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pentyl]-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}propanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]pentanediamide
• Synonyms: Protein Kinase C Fragment 19-31 Amide

Database IDs

• PubChem SID: 162228395
• PubChem CID: 25085170

CALCULATED PROPERTIES

• H Acceptors: 27
• H Donor: 27
• LogD (pH = 5.5): -25.69333
• LogD (pH = 7.4): -23.16495
• Log P: -10.198084
• Molar Refractivity: 428.0546 cm^3
• Polarizability: 154.81038 Å^3
• Polar Surface Area: 742.23 Å^2
• Rotatable Bonds: 55
• 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

Pharmacology Properties

• Gene Information: human ... PRKCA(5578)

Product Information

• Purity: ≥97%
• Biological Source: synthetic

DETAILS

Sigma Aldrich - P2235

Amino Acid Sequence
Arg-Phe-Ala-Arg-Lys-Gly-Ala-Leu-Arg-Gln-Lys-Asn-Val-NH2
Biochem/physiol Actions
Inhibitor of protein kinase C.