tert-butyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamate

• ChemBase ID: 106482
• Molecular Formular: C24H46ClN9O5
• Molecular Mass: 576.13234
• Monoisotopic Mass: 575.3310433
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CCl
• Canonical SMILES: ClCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CCCNC(=N)N)CCCNC(=N)N
• InChI: InChI=1S/C24H46ClN9O5/c1-14(2)12-17(34-23(38)39-24(3,4)5)20(37)33-16(9-7-11-31-22(28)29)19(36)32-15(18(35)13-25)8-6-10-30-21(26)27/h14-17H,6-13H2,1-5H3,(H,32,36)(H,33,37)(H,34,38)(H4,26,27,30)(H4,28,29,31)/t15-,16-,17-/m0/s1
• InChIKey: DUDXUIZUGAVZKG-ULQDDVLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamate
• Synonyms: Boc-Leu-Arg-Arg-CMK; Boc-LRR-CMK; Boc-Leu-Arg-Arg-Chloromethylketone

Database IDs

• PubChem SID: 162105478
• PubChem CID: 25108661

CALCULATED PROPERTIES

• Acid pKa: 12.21817
• H Acceptors: 10
• H Donor: 9
• LogD (pH = 5.5): -4.6898646
• LogD (pH = 7.4): -4.681565
• Log P: -0.42712927
• Molar Refractivity: 168.7946 cm^3
• Polarizability: 57.325718 Å^3
• Polar Surface Area: 237.4 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false