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2-(2-{2-[2-(2,6-diaminohexanamido)-3-methylbutanamido]-3-methylpentanamido}-4-methylpentanamido)-3-phenylpropanoic acid
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ChemBase ID:
130947
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Molecular Formular:
C32H54N6O6
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Molecular Mass:
618.80776
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Monoisotopic Mass:
618.41048348
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SMILES and InChIs
SMILES:
CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)N
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CC(C)C)C(CC)C)C(C)C)N
InChI:
InChI=1S/C32H54N6O6/c1-7-21(6)27(38-30(41)26(20(4)5)37-28(39)23(34)15-11-12-16-33)31(42)35-24(17-19(2)3)29(40)36-25(32(43)44)18-22-13-9-8-10-14-22/h8-10,13-14,19-21,23-27H,7,11-12,15-18,33-34H2,1-6H3,(H,35,42)(H,36,40)(H,37,39)(H,38,41)(H,43,44)
InChIKey:
YQRGAHAXSPQKMR-UHFFFAOYSA-N
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Cite this record
CBID:130947 http://www.chembase.cn/molecule-130947.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-{2-[2-(2,6-diaminohexanamido)-3-methylbutanamido]-3-methylpentanamido}-4-methylpentanamido)-3-phenylpropanoic acid
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IUPAC Traditional name
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2-(2-{2-[2-(2,6-diaminohexanamido)-3-methylbutanamido]-3-methylpentanamido}-4-methylpentanamido)-3-phenylpropanoic acid
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Synonyms
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Lys-Val-Ile-Leu-Phe
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Hydra Peptide Fragment 7-11
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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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3.5196767
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H Acceptors
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8
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H Donor
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7
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LogD (pH = 5.5)
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-2.483242
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LogD (pH = 7.4)
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-0.7959496
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Log P
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-0.0668035
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Molar Refractivity
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167.8839 cm3
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Polarizability
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66.636696 Å3
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Polar Surface Area
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205.74 Å2
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Rotatable Bonds
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20
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent