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Glu-Leu-Pro-Pro-Val-Lys-Ile-His-Cys-Ser-[13C10,15N2] trifluoroacetate salt

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General Information
Catalog: BLP-000622
Molecular Formula: C42[13C]10H84F3N11[13N]2O16S
Molecular Weight: 1248.35

Chemical Structure

Synonyms	Glu-Leu-(Pro-13C5,15N)-(Pro-13C5,15N)-Val-Lys-Ile-His-Cys-Ser trifluoroacetate salt
IUPAC Name	(4S)-4-amino-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl](2,3,4,5-13C4,1-15N)azolidine-1-carbonyl](2,3,4,5-13C4,1-15N)azolidin-1-yl]-4-methyl-1-oxo(2-13C)pentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
Canonical SMILES	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CS)C(=O)NC(CO)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)N.C(=O)(C(F)(F)F)O
InChI	InChI=1S/C50H83N13O14S.C2HF3O2/c1-7-28(6)40(47(73)56-32(21-29-22-53-25-54-29)43(69)59-35(24-78)44(70)58-34(23-64)50(76)77)61-42(68)31(12-8-9-17-51)55-46(72)39(27(4)5)60-45(71)36-13-10-18-62(36)49(75)37-14-11-19-63(37)48(74)33(20-26(2)3)57-41(67)30(52)15-16-38(65)66;3-2(4,5)1(6)7/h22,25-28,30-37,39-40,64,78H,7-21,23-24,51-52H2,1-6H3,(H,53,54)(H,55,72)(H,56,73)(H,57,67)(H,58,70)(H,59,69)(H,60,71)(H,61,68)(H,65,66)(H,76,77);(H,6,7)/t28-,30-,31-,32-,33-,34-,35-,36-,37-,39-,40-;/m0./s1/i10+1,11+1,13+1,14+1,18+1,19+1,36+1,37+1,48+1,49+1,62+1,63+1;
InChI Key	WVPRNISJZSUUHW-QLZRCDMKSA-N
Purity	≥ 95% (CP); ≥ 99% atom 13C; ≥ 98% atom 15N