tert-butyl N-[2-(benzyloxy)-1-{[({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}ethyl]carbamate

• ChemBase ID: 153575
• Molecular Formular: C29H40N8O8
• Molecular Mass: 628.6767
• Monoisotopic Mass: 628.29691028
• SMILES: CC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC(=N)NCCCC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)COCc1ccccc1
• InChI: InChI=1S/C29H40N8O8/c1-29(2,3)45-28(41)36-23(18-44-17-19-8-5-4-6-9-19)25(39)33-16-24(38)35-22(10-7-15-32-27(30)31)26(40)34-20-11-13-21(14-12-20)37(42)43/h4-6,8-9,11-14,22-23H,7,10,15-18H2,1-3H3,(H,33,39)(H,34,40)(H,35,38)(H,36,41)(H4,30,31,32)
• InChIKey: VVLVMZUTZYDQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(benzyloxy)-1-{[({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(benzyloxy)-1-{[({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}ethyl]carbamate
• Synonyms: Boc-O-benzyl-Ser-Gly-Arg-p-nitroanilide

Database IDs

• CAS Number: 77220-80-5
• MDL Number: MFCD00063346
• PubChem SID: 24892065; 162247714
• PubChem CID: 4255960

CALCULATED PROPERTIES

• Acid pKa: 11.458349
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -1.3590565
• LogD (pH = 7.4): -1.3525997
• Log P: 0.543087
• Molar Refractivity: 175.4065 cm^3
• Polarizability: 62.451733 Å^3
• Polar Surface Area: 242.58 Å^2
• Rotatable Bonds: 18
• 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

Product Information

• Empirical Formula (Hill Notation): C29H40N8O8