(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]hexanamido]pentanedioic acid

• ChemBase ID: 131827
• Molecular Formular: C38H74N18O11
• Molecular Mass: 959.10816
• Monoisotopic Mass: 958.57844528
• SMILES: C(CCN)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)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)O)CCC(=O)O)CCCCN)CCCNC(=N)N)CO)CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
• InChI: InChI=1S/C38H74N18O11/c39-15-3-1-9-22(51-29(60)21(41)8-5-17-48-36(42)43)30(61)53-25(12-7-19-50-38(46)47)33(64)56-27(20-57)34(65)54-24(11-6-18-49-37(44)45)31(62)52-23(10-2-4-16-40)32(63)55-26(35(66)67)13-14-28(58)59/h21-27,57H,1-20,39-41H2,(H,51,60)(H,52,62)(H,53,61)(H,54,65)(H,55,63)(H,56,64)(H,58,59)(H,66,67)(H4,42,43,48)(H4,44,45,49)(H4,46,47,50)/t21-,22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: LYUPBBFVJIPOFC-DUJSLOSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]hexanamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]hexanamido]pentanedioic acid
• Synonyms: Arg-Lys-Arg-Ser-Arg-Lys-Glu

Database IDs

• MDL Number: MFCD00080100
• PubChem SID: 162226104
• PubChem CID: 24868213

CALCULATED PROPERTIES

• Acid pKa: 3.0794678
• H Acceptors: 23
• H Donor: 21
• LogD (pH = 5.5): -22.153673
• LogD (pH = 7.4): -19.617987
• Log P: -11.942391
• Molar Refractivity: 271.5176 cm^3
• Polarizability: 93.61265 Å^3
• Polar Surface Area: 533.19 Å^2
• Rotatable Bonds: 37
• 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 - A8457

Substrates
Substrate for cGMP-dependent protein kinase.