(2S)-2-[(2R)-2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}-4-methylpentanamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 192161
• Molecular Formular: C36H58N8O11
• Molecular Mass: 778.89272
• Monoisotopic Mass: 778.42250472
• SMILES: C(=O)(N[C@H](C(=O)O)CCCNC(=N)N)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)C)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C36H58N8O11/c1-20(2)17-25(30(48)43-24(31(49)50)11-10-16-39-32(37)38)42-27(45)19-40-28(46)21(3)41-29(47)26(44-33(51)54-35(4,5)6)18-22-12-14-23(15-13-22)53-34(52)55-36(7,8)9/h12-15,20-21,24-26H,10-11,16-19H2,1-9H3,(H,40,46)(H,41,47)(H,42,45)(H,43,48)(H,44,51)(H,49,50)(H4,37,38,39)/t21-,24-,25+,26?/m0/s1
• InChIKey: BUEGNIXTBWAGCM-QLVDHQKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}-4-methylpentanamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2S)-2-[(2R)-2-{2-[(2S)-2-{2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido}propanamido]acetamido}-4-methylpentanamido]-5-carbamimidamidopentanoic acid

Database IDs

• PubChem SID: 164248071
• PubChem CID: 16397800

CALCULATED PROPERTIES

• Acid pKa: 3.7151177
• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): -0.17153446
• LogD (pH = 7.4): -0.16577233
• Log P: -0.16579305
• Molar Refractivity: 208.346 cm^3
• Polarizability: 77.49532 Å^3
• Polar Surface Area: 289.46 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds