(2S)-6-amino-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-carbamoyl-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butyl]-2-[(2S)-2,6-diaminohexanamido]hexanamide

• ChemBase ID: 106607
• Molecular Formular: C40H78N18O11
• Molecular Mass: 987.16132
• Monoisotopic Mass: 986.60974541
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)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)N)CO)[C@H](O)C)C)CCCNC(=N)N)C)C)CCCNC(=N)N)NC(=O)[C@H](CCCCN)N
• InChI: InChI=1S/C40H78N18O11/c1-20(52-36(67)27(14-10-18-50-40(47)48)56-37(68)25(12-6-8-16-42)55-34(65)24(43)11-5-7-15-41)31(62)51-21(2)32(63)54-26(13-9-17-49-39(45)46)35(66)53-22(3)33(64)58-29(23(4)60)38(69)57-28(19-59)30(44)61/h20-29,59-60H,5-19,41-43H2,1-4H3,(H2,44,61)(H,51,62)(H,52,67)(H,53,66)(H,54,63)(H,55,65)(H,56,68)(H,57,69)(H,58,64)(H4,45,46,49)(H4,47,48,50)/t20-,21-,22-,23+,24-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: FDCBNCDCLDMQDU-BRXOZAAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-carbamoyl-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butyl]-2-[(2S)-2,6-diaminohexanamido]hexanamide
• IUPAC Traditional name: (2S)-6-amino-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-carbamoyl-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butyl]-2-[(2S)-2,6-diaminohexanamido]hexanamide
• Synonyms: KKRAARATS-NH2; KKRAARATS-NH2 MYOSIN KINASE INHIBITING PEPTIDE

Database IDs

• CAS Number: 119386-39-9
• PubChem SID: 162088781
• PubChem CID: 25108766

CALCULATED PROPERTIES

• Acid pKa: 11.469396
• H Acceptors: 20
• H Donor: 20
• LogD (pH = 5.5): -22.810986
• LogD (pH = 7.4): -20.279657
• Log P: -9.97253
• Molar Refractivity: 269.6809 cm^3
• Polarizability: 97.47272 Å^3
• Polar Surface Area: 518.21 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03PKS064

MYOSIN KINASE INHIBITING PEPTIDE