2-amino-N-(1-{[1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)-4-methylpentanamide

• ChemBase ID: 133896
• Molecular Formular: C25H41N9O8
• Molecular Mass: 595.64854
• Monoisotopic Mass: 595.30780932
• SMILES: CC(C)CC(C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])N
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)C(O)C)NC(=O)C(CC(C)C)N
• InChI: InChI=1S/C25H41N9O8/c1-13(2)11-17(26)21(37)32-19(12-35)23(39)33-20(14(3)36)24(40)31-18(5-4-10-29-25(27)28)22(38)30-15-6-8-16(9-7-15)34(41)42/h6-9,13-14,17-20,35-36H,4-5,10-12,26H2,1-3H3,(H,30,38)(H,31,40)(H,32,37)(H,33,39)(H4,27,28,29)
• InChIKey: QTQDIOGTLZJSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1-{[1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)-4-methylpentanamide
• IUPAC Traditional name: 2-amino-N-(1-{[1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)-4-methylpentanamide
• Synonyms: D-Leu-Ser-Thr-Arg p-nitroanilide

Database IDs

• CAS Number: 108321-44-4
• MDL Number: MFCD00133225
• PubChem SID: 24896281; 162228173
• PubChem CID: 4168335

CALCULATED PROPERTIES

• Acid pKa: 11.2975445
• H Acceptors: 12
• H Donor: 10
• LogD (pH = 5.5): -7.050246
• LogD (pH = 7.4): -5.357031
• Log P: -2.820319
• Molar Refractivity: 162.5971 cm^3
• Polarizability: 58.002316 Å^3
• Polar Surface Area: 290.6 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C