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2-(2-{[2-({2-[({[1-carboxy-5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetamido)-6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanoic acid
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ChemBase ID:
144571
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Molecular Formular:
C46H75N11O16S2
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Molecular Mass:
1102.2818
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Monoisotopic Mass:
1101.48346738
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SMILES and InChIs
SMILES:
C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)NC(=O)CN(CCN(CCN(CC(=O)NC(CCCCNC(=O)CCCCC1C3C(CS1)NC(=O)N3)C(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)N2
Canonical SMILES:
OC(=O)CN(CCN(CC(=O)NC(C(=O)O)CCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)CC(=O)O)CCN(CC(=O)NC(C(=O)O)CCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)CC(=O)O
InChI:
InChI=1S/C46H75N11O16S2/c58-34(13-3-1-11-32-41-30(26-74-32)51-45(72)53-41)47-15-7-5-9-28(43(68)69)49-36(60)21-56(24-39(64)65)19-17-55(23-38(62)63)18-20-57(25-40(66)67)22-37(61)50-29(44(70)71)10-6-8-16-48-35(59)14-4-2-12-33-42-31(27-75-33)52-46(73)54-42/h28-33,41-42H,1-27H2,(H,47,58)(H,48,59)(H,49,60)(H,50,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H2,51,53,72)(H2,52,54,73)
InChIKey:
LKGHKLSIBPOASY-UHFFFAOYSA-N
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Cite this record
CBID:144571 http://www.chembase.cn/molecule-144571.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-{[2-({2-[({[1-carboxy-5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetamido)-6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanoic acid
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IUPAC Traditional name
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2-(2-{[2-({2-[({[1-carboxy-5-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetamido)-6-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanoic acid
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Synonyms
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Diethylenetriaminepentaacetic acid α,ω-bis(biocytinamide)
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二亚乙基三胺五乙酸 α,ω-双(生物胞素酰胺)
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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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1.1143186
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H Acceptors
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19
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H Donor
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13
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LogD (pH = 5.5)
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-12.479419
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LogD (pH = 7.4)
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-18.71194
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Log P
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-5.795112
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Molar Refractivity
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269.3705 cm3
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Polarizability
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105.86029 Å3
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Polar Surface Area
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394.88 Å2
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Rotatable Bonds
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40
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
D1534
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Application A metal chelating agent which may be site-directed by using the biotin-avidin binding system. |
PATENTS
PATENTS
PubChem Patent
Google Patent