tert-butyl 2-(2-{2-[2-amino-3-(1H-imidazol-4-yl)propanamido]-3-carbamoylpropanamido}-4-methylpentanamido)acetate

• ChemBase ID: 180586
• Molecular Formular: C22H37N7O6
• Molecular Mass: 495.57248
• Monoisotopic Mass: 495.28053194
• SMILES: C(=O)(NC(C(=O)NCC(=O)OC(C)(C)C)CC(C)C)C(NC(=O)C(Cc1nc[nH]c1)N)CC(=O)N
• Canonical SMILES: CC(CC(C(=O)NCC(=O)OC(C)(C)C)NC(=O)C(NC(=O)C(Cc1nc[nH]c1)N)CC(=O)N)C
• InChI: InChI=1S/C22H37N7O6/c1-12(2)6-15(20(33)26-10-18(31)35-22(3,4)5)29-21(34)16(8-17(24)30)28-19(32)14(23)7-13-9-25-11-27-13/h9,11-12,14-16H,6-8,10,23H2,1-5H3,(H2,24,30)(H,25,27)(H,26,33)(H,28,32)(H,29,34)
• InChIKey: LFJOXOGCQDNJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-{2-[2-amino-3-(1H-imidazol-4-yl)propanamido]-3-carbamoylpropanamido}-4-methylpentanamido)acetate
• IUPAC Traditional name: tert-butyl 2-(2-{2-[2-amino-3-(1H-imidazol-4-yl)propanamido]-3-carbamoylpropanamido}-4-methylpentanamido)acetate

Database IDs

• PubChem SID: 164236496
• PubChem CID: 4254591

CALCULATED PROPERTIES

• Acid pKa: 11.756943
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -4.6062903
• LogD (pH = 7.4): -2.5781412
• Log P: -2.1841435
• Molar Refractivity: 124.9975 cm^3
• Polarizability: 49.40613 Å^3
• Polar Surface Area: 211.39 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds