Bisbentiamine
[(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate
Molecular Identity
Bisbentiamine
[(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate
PubChem CID: 3034022
Bisbentiamine is an organic molecular entity.
2D Structure
Properties
C38H42N8O6S2
Molecular Formula
770.90
Molecular Weight
g/mol
770.2669
Exact Mass
Da
4
XLogP
Drug-like (Lipinski: < 5)
247
TPSA
May have limited oral absorption
2
H-Bond Donors
14
H-Bond Acceptors
1200
Complexity
SMILES
Canonical SMILES
SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SSC(=C(C)N(CC3=CN=C(N=C3N)C)C=O)CCOC(=O)C4=CC=CC=C4)CIsomeric SMILES
SMILES: CC1=NC=C(C(=N1)N)CN(/C(=C(/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\C)/CCOC(=O)C3=CC=CC=C3)\CCOC(=O)C4=CC=CC=C4)/C)C=OSynonyms(20)
BisbentiamineBeston2667-89-2BisbentiaminaBisbentiaminumMEI78CAM16DTXSID7048586RefChem:120357DTXCID50809848220-206-6BeprocinEINECS 220-206-6Formamide,N,N'-[dithiobis[2-[2-(benzoyloxy)ethyl]-1-methyl-2,1-ethenediyl]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N,N'-(Dithiobis(2-(2-benzoyloxyethyl)-1-methylvinylene))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamide)BTDS
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Bisbentiamine
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