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(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]-4-methylpentanamide
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ChemBase ID:
133405
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Molecular Formular:
C30H44N8O4
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Molecular Mass:
580.72156
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Monoisotopic Mass:
580.34855193
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SMILES and InChIs
SMILES:
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](Cc1ccccc1)N
Canonical SMILES:
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CC(C)C
InChI:
InChI=1S/C30H44N8O4/c1-19(2)16-25(38-27(40)22(31)17-20-10-5-3-6-11-20)29(42)36-23(14-9-15-35-30(33)34)28(41)37-24(26(32)39)18-21-12-7-4-8-13-21/h3-8,10-13,19,22-25H,9,14-18,31H2,1-2H3,(H2,32,39)(H,36,42)(H,37,41)(H,38,40)(H4,33,34,35)/t22-,23-,24-,25-/m0/s1
InChIKey:
SYJIRHFYUNCRMF-QORCZRPOSA-N
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Cite this record
CBID:133405 http://www.chembase.cn/molecule-133405.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]-4-methylpentanamide
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IUPAC Traditional name
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(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]-4-methylpentanamide
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Synonyms
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FLRF amide
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Phe-Leu-Arg-Phe amide
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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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12.230672
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H Acceptors
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8
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H Donor
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8
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LogD (pH = 5.5)
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-3.904901
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LogD (pH = 7.4)
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-2.2309718
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Log P
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0.27087218
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Molar Refractivity
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170.5491 cm3
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Polarizability
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62.447124 Å3
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Polar Surface Area
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218.31 Å2
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Rotatable Bonds
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17
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent