Linear Lanreotide - CAS 113294-82-9

Catalog:	BB060481
Product Name:	Linear Lanreotide
CAS:	113294-82-9
Synonyms:	Lanreotide Impurity B; 3-(2-Naphthalenyl)-D-alanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-L-threoninamide2: PN: WO2009040034 PAGE: 101 Claimed Protein43: PN: WO2007058336 PAGE: 57 Claimed Protein

Technical Data

IUPAC Name:	(2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
Description:	Linear Lanreotide is an impurity of Lanreotide (CAS 108736-35-2) which can be used in biological study of computational approach to structural alerts in relation to furans, phenols, nitroaromatics, and thiophenes.
Molecular Weight:	1098.34
Molecular Formula:	C54H71N11O10S2
Canonical SMILES:	CCCC(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)N
InChI:	InChI=1S/C54H71N11O10S2/c1-3-10-40(49(70)64-45(29-77)54(75)65-46(30(2)66)47(57)68)59-50(71)41(15-8-9-22-55)60-52(73)43(26-35-27-58-39-14-7-6-13-37(35)39)62-51(72)42(25-31-17-20-36(67)21-18-31)61-53(74)44(28-76)63-48(69)38(56)24-32-16-19-33-11-4-5-12-34(33)23-32/h4-7,11-14,16-21,23,27,30,38,40-46,58,66-67,76-77H,3,8-10,15,22,24-26,28-29,55-56H2,1-2H3,(H2,57,68)(H,59,71)(H,60,73)(H,61,74)(H,62,72)(H,63,69)(H,64,70)(H,65,75)/t30-,38-,40+,41+,42+,43-,44+,45+,46+/m1/s1
InChI Key:	RLNIYTXNFXRFKR-ONAWYWRUSA-N
References:	Dang, N., et.al. Chem. Res. Toxicol., 30, 1046-1059, (2017).

Complexity:	1950
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	9
Defined Bond Stereocenter Count:	0
Exact Mass:	1097.48267985
Formal Charge:	0
Heavy Atom Count:	77
Hydrogen Bond Acceptor Count:	14
Hydrogen Bond Donor Count:	15
Isotope Atom Count:	0
Monoisotopic Mass:	1097.48267985
Rotatable Bond Count:	30
Topological Polar Surface Area:	357Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5