2-[5-(tert-butoxy)-2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-5-oxopentanamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 182711
• Molecular Formular: C35H48N6O8S
• Molecular Mass: 712.85602
• Monoisotopic Mass: 712.32543353
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C35H48N6O8S/c1-35(2,3)49-29(42)16-15-26(30(43)40-28(32(45)46)14-9-18-38-33(36)37)39-31(44)27(17-19-50-4)41-34(47)48-20-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,25-28H,9,14-20H2,1-4H3,(H,39,44)(H,40,43)(H,41,47)(H,45,46)(H4,36,37,38)
• InChIKey: GCQCHPCDHYWFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(tert-butoxy)-2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-5-oxopentanamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: 2-[5-(tert-butoxy)-2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-5-oxopentanamido]-5-carbamimidamidopentanoic acid

Database IDs

• PubChem SID: 164238621
• PubChem CID: 3725681

CALCULATED PROPERTIES

• Acid pKa: 3.3151507
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): 0.9128966
• LogD (pH = 7.4): 0.91520023
• Log P: 0.91518027
• Molar Refractivity: 199.0515 cm^3
• Polarizability: 74.59642 Å^3
• Polar Surface Area: 222.03 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds