benzyl N-[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamate

• ChemBase ID: 106564
• Molecular Formular: C42H62N10O7
• Molecular Mass: 819.00448
• Monoisotopic Mass: 818.48029437
• SMILES: COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc2c1cccc2
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)CCCNC(=N)N)CCCCN)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C42H62N10O7/c1-27(2)36(52-42(57)59-26-28-14-5-4-6-15-28)40(56)51-33(19-10-12-22-44)39(55)49-32(18-9-11-21-43)38(54)50-34(20-13-23-47-41(45)46)37(53)48-30-24-29-16-7-8-17-31(29)35(25-30)58-3/h4-8,14-17,24-25,27,32-34,36H,9-13,18-23,26,43-44H2,1-3H3,(H,48,53)(H,49,55)(H,50,54)(H,51,56)(H,52,57)(H4,45,46,47)/t32-,33-,34-,36-/m0/s1
• InChIKey: WXZZXNOWSNDFIS-RRNXAADDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamate
• Synonyms: Z-Val-Lys-Lys-Arg-MNA; Z-VKLR-MNA; Z-Val-Lys-Lys-Arg-4-Methoxy-2-Naphthylamine

Database IDs

• PubChem SID: 162105525
• PubChem CID: 25108718

CALCULATED PROPERTIES

• Acid pKa: 11.662863
• H Acceptors: 11
• H Donor: 10
• LogD (pH = 5.5): -6.5094543
• LogD (pH = 7.4): -5.6646676
• Log P: 1.4718058
• Molar Refractivity: 236.306 cm^3
• Polarizability: 88.76966 Å^3
• Polar Surface Area: 277.9 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false