2-({1-[4-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanoic acid; trifluoroacetic acid

• ChemBase ID: 184578
• Molecular Formular: C29H41F3N6O10
• Molecular Mass: 690.6652496
• Monoisotopic Mass: 690.2836262
• SMILES: N1(C(=O)C(CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)C(C(=O)NC(C(=O)O)CCCNC(=N)N)CCC1.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(CC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C27H40N6O8.C2HF3O2/c1-27(2,3)41-26(39)32-19(15-21(34)40-16-17-9-5-4-6-10-17)23(36)33-14-8-12-20(33)22(35)31-18(24(37)38)11-7-13-30-25(28)29;3-2(4,5)1(6)7/h4-6,9-10,18-20H,7-8,11-16H2,1-3H3,(H,31,35)(H,32,39)(H,37,38)(H4,28,29,30);(H,6,7)
• InChIKey: BGFLJPMTZASSCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[4-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanoic acid; trifluoroacetic acid
• IUPAC Traditional name: 2-({1-[4-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanoic acid; trifluoroacetic acid

Database IDs

• PubChem SID: 164240488
• PubChem CID: 52993381

CALCULATED PROPERTIES

• Acid pKa: 3.5652242
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -1.2177601
• LogD (pH = 7.4): -1.2136613
• Log P: -1.2136549
• Molar Refractivity: 156.4971 cm^3
• Polarizability: 57.042576 Å^3
• Polar Surface Area: 213.24 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CF3COOH
• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds