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2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]-3-(4-hydroxyphenyl)propanamide
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ChemBase ID:
133817
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Molecular Formular:
C30H35N5O5
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Molecular Mass:
545.6294
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Monoisotopic Mass:
545.26381925
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SMILES and InChIs
SMILES:
CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc1ccc(cc1)O)N
Canonical SMILES:
Oc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)Cc1ccccc1)C)N
InChI:
InChI=1S/C30H35N5O5/c1-19(33-29(39)24(31)16-22-12-14-23(36)15-13-22)28(38)35-26(18-21-10-6-3-7-11-21)30(40)34-25(27(32)37)17-20-8-4-2-5-9-20/h2-15,19,24-26,36H,16-18,31H2,1H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,38)
InChIKey:
MVUYXNQARFGHMJ-UHFFFAOYSA-N
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Cite this record
CBID:133817 http://www.chembase.cn/molecule-133817.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]-3-(4-hydroxyphenyl)propanamide
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IUPAC Traditional name
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2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]-3-(4-hydroxyphenyl)propanamide
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Synonyms
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TAPP
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Tyr-D-Ala-Phe-Phe-NH2
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[Phe4]-Dermorphin fragment 1-4 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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9.509919
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H Acceptors
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6
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H Donor
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6
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LogD (pH = 5.5)
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-0.5020618
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LogD (pH = 7.4)
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1.1687475
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Log P
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1.530024
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Molar Refractivity
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150.0496 cm3
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Polarizability
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58.58666 Å3
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Polar Surface Area
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176.64 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
D9549
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Biochem/physiol Actions Selective μ opiate receptor agonist; lipophilic peptide that appears to cross the blood-brain barrier. |
PATENTS
PATENTS
PubChem Patent
Google Patent