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Chemistry

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Also known as: Bisbentiamine, 2667-89-2, Ncgc00183879-01, Beston (tn), Bisbentiamine (jan/inn), Benzoylthiamindisulfid

Molecular Formula

C₃₈H₄₂N₈O₆S₂

Molecular Weight

770.9 g/mol

InChI Key

IWXAZSAGYJHXPX-LYWFMZLMSA-N

1 2D Structure

Bisbentiamine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate

2.1.2 InChI

InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25-,34-26-

2.1.3 InChI Key

IWXAZSAGYJHXPX-LYWFMZLMSA-N

2.1.4 Canonical 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)C

2.1.5 Isomeric 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=O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bisbentiamine

2.2.2 Depositor-Supplied Synonyms

1. Bisbentiamine

2. 2667-89-2

3. Ncgc00183879-01

4. Beston (tn)

5. Bisbentiamine (jan/inn)

6. Benzoylthiamindisulfid

7. Dsstox_cid_28512

8. Dsstox_rid_82784

9. Dsstox_gsid_48586

10. Schembl25228

11. Chembl2105814

12. Tox21_112915

13. Zinc85537006

14. Akos025310180

15. Cas-2667-89-2

16. D01284

17. 667b892

18. A818555

19. [(e)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[(e)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-benzoyloxyethyl)prop-1-enyl]disulfanyl]pent-3-enyl] Benzoate;bisbentiamine

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₄₂N₈O₆S₂
Molecular Weight	770.9 g/mol
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	19
Exact Mass	770.26687344 g/mol
Monoisotopic Mass	770.26687344 g/mol
Topological Polar Surface Area	247 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1200
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1