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1-(2,6-diaminohexanoyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
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ChemBase ID:
132064
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Molecular Formular:
C22H30N4O3
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Molecular Mass:
398.4986
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Monoisotopic Mass:
398.23179084
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SMILES and InChIs
SMILES:
COc1cc(cc2c1cccc2)NC(=O)C1CCCN1C(=O)C(CCCCN)N
Canonical SMILES:
NCCCCC(C(=O)N1CCCC1C(=O)Nc1cc(OC)c2c(c1)cccc2)N
InChI:
InChI=1S/C22H30N4O3/c1-29-20-14-16(13-15-7-2-3-8-17(15)20)25-21(27)19-10-6-12-26(19)22(28)18(24)9-4-5-11-23/h2-3,7-8,13-14,18-19H,4-6,9-12,23-24H2,1H3,(H,25,27)
InChIKey:
IGXPCCSAEJUZSY-UHFFFAOYSA-N
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Cite this record
CBID:132064 http://www.chembase.cn/molecule-132064.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2,6-diaminohexanoyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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1-(2,6-diaminohexanoyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
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Synonyms
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Lys-Pro 4-methoxy-β-naphthylamide dihydrochloride
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CAS 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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12.870352
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-4.2200613
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LogD (pH = 7.4)
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-2.1161118
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Log P
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1.291642
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Molar Refractivity
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113.9867 cm3
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Polarizability
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45.34138 Å3
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Polar Surface Area
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110.68 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent