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2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}hexanoic acid
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ChemBase ID:
297992
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Molecular Formular:
C35H42N4O7S
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Molecular Mass:
662.79558
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Monoisotopic Mass:
662.2774207
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SMILES and InChIs
SMILES:
Cc1c(c(c(c2c1OC(C2)(C)C)C)S(=O)(=O)NC(=N)NCCCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
Canonical SMILES:
O=C(NC(C(=O)O)CCCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)27-18-35(4,5)46-30(20)27)47(43,44)39-33(36)37-17-11-10-16-29(32(40)41)38-34(42)45-19-28-25-14-8-6-12-23(25)24-13-7-9-15-26(24)28/h6-9,12-15,28-29H,10-11,16-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)
InChIKey:
DOGZBRBJANHMLA-UHFFFAOYSA-N
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Cite this record
CBID:297992 http://www.chembase.cn/molecule-297992.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}hexanoic acid
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IUPAC Traditional name
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2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-[1-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]hexanoic acid
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Synonyms
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Fmoc-Homoarg(Pbf)-OH
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Nalpha-Fmoc-Nomega-(2,2,4,6,7-pentamethyl-2,3-dihydrobenzo[b]furan-5-ylsulfonyl)-L-beta-homoarginine
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Nalpha-Fmoc-Nomega-(2,2,4,6,7-五甲基-2,3-二氢苯并[b]呋喃-5磺酸基)-L-β-高精氨酸
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.6192462
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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4.4742293
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LogD (pH = 7.4)
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3.041208
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Log P
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4.746849
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Molar Refractivity
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189.7511 cm3
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Polarizability
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70.63695 Å3
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Polar Surface Area
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166.91 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
TSCA Listed
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否
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Show
data source
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Purity
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95%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent