5, 14-Dioxo- 9, 10- dithia- 2, 6, 13, 17- tetraazaoctadecanedi oic Acid 1, 18-Bis(phenylmethyl) Ester - CAS 104071-84-3

Catalog:	BB066759
Product Name:	5, 14-Dioxo- 9, 10- dithia- 2, 6, 13, 17- tetraazaoctadecanedi oic Acid 1, 18-Bis(phenylmethyl) Ester
CAS:	104071-84-3
Synonyms:	benzyl N-[3-oxo-3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyldisulfanyl]ethylamino]propyl]carbamate; 5,14-dioxo-9,10-dithia-2,6,13,17-tetraazaoctadecanedioicacid,1,18-bis(phenylmethyl)ester

Technical Data

IUPAC Name:	benzyl N-[3-oxo-3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyldisulfanyl]ethylamino]propyl]carbamate
Description:	5, 14-Dioxo- 9, 10- dithia- 2, 6, 13, 17- tetraazaoctadecanedi oic Acid 1, 18-Bis(phenylmethyl) Ester is a used to synthesize β-alethine, a potential anti-cancer agent that induces cell differentiation.
Molecular Weight:	562.7
Molecular Formula:	C26H34N4O6S2
Canonical SMILES:	C1=CC=C(C=C1)COC(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)OCC2=CC=CC=C2
InChI:	InChI=1S/C26H34N4O6S2/c31-23(11-13-29-25(33)35-19-21-7-3-1-4-8-21)27-15-17-37-38-18-16-28-24(32)12-14-30-26(34)36-20-22-9-5-2-6-10-22/h1-10H,11-20H2,(H,27,31)(H,28,32)(H,29,33)(H,30,34)
InChI Key:	QNRYOCUKPBROPJ-UHFFFAOYSA-N
References:	Knight, G. D., et al. Cancer Res. 54, 5636 (1994).

Complexity:	645
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	562.19197716
Formal Charge:	0
Heavy Atom Count:	38
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	562.19197716
Rotatable Bond Count:	19
Topological Polar Surface Area:	186Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8