9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-5-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl]carbamimidamido}pentan-2-yl]carbamate

• ChemBase ID: 292082
• Molecular Formular: C35H44N4O6S
• Molecular Mass: 648.81206
• Monoisotopic Mass: 648.29815615
• SMILES: O=C(OCC1c2c(c3c1cccc3)cccc2)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c2CCC(C)(C)Oc2c(C)c1C)CO
• Canonical SMILES: OC[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C
• InChI: InChI=1S/C35H44N4O6S/c1-21-22(2)32(23(3)25-16-17-35(4,5)45-31(21)25)46(42,43)39-33(36)37-18-10-11-24(19-40)38-34(41)44-20-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30/h6-9,12-15,24,30,40H,10-11,16-20H2,1-5H3,(H,38,41)(H3,36,37,39)/t24-/m0/s1
• InChIKey: UAMIBANDUBHNKU-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-5-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl]carbamimidamido}pentan-2-yl]carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-5-[3-(2,2,5,7,8-pentamethyl-3,4-dihydro-1-benzopyran-6-ylsulfonyl)carbamimidamido]pentan-2-yl]carbamate
• Synonyms: (S)-(9H-Fluoren-9-yl)methyl (1-hydroxy-5-(3-((2,2,5,7,8-pentamethylchroman-6-yl)sulfonyl)guanidino)pentan-2-yl)carbamate

Database IDs

• CAS Number: 213336-24-4
• MDL Number: MFCD00235914
• PubChem SID: 180677613
• PubChem CID: 51340612

CALCULATED PROPERTIES

• Acid pKa: 10.507543
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 5.717777
• LogD (pH = 7.4): 5.916474
• Log P: 5.9200106
• Molar Refractivity: 189.8837 cm^3
• Polarizability: 70.73405 Å^3
• Polar Surface Area: 149.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%