CAS 159147-88-3 | L-Methionine, L-prolyl-L-histidyl-L-cysteinyl-L-lysyl-L-arginyl- | CAS Number 159147-88-3

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159147-88-3 | L-Methionine, L-prolyl-L-histidyl-L-cysteinyl-L-lysyl-L-arginyl-

CAS No: 159147-88-3 Catalog No: AG001QIC MDL No:

Product Description

Catalog Number:

AG001QIC

Chemical Name:

L-Methionine, L-prolyl-L-histidyl-L-cysteinyl-L-lysyl-L-arginyl-

CAS Number:

159147-88-3

Molecular Formula:

C31H54N12O7S2

Molecular Weight:

770.9667

IUPAC Name:

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid

InChI:

InChI=1S/C31H54N12O7S2/c1-52-13-9-22(30(49)50)41-27(46)21(8-5-12-37-31(33)34)39-26(45)20(6-2-3-10-32)40-29(48)24(16-51)43-28(47)23(14-18-15-35-17-38-18)42-25(44)19-7-4-11-36-19/h15,17,19-24,36,51H,2-14,16,32H2,1H3,(H,35,38)(H,39,45)(H,40,48)(H,41,46)(H,42,44)(H,43,47)(H,49,50)(H4,33,34,37)/t19-,20-,21-,22-,23-,24-/m0/s1

InChI Key:

NHZJOSHEZUEDBO-BTNSXGMBSA-N

SMILES:

NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)Cc1nc[nH]c1)CS

Properties

Complexity:

1210

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

770.368g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

770.97g/mol

Monoisotopic Mass:

770.368g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

340A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-4.7

Literature

Title	Journal
Impact of a heteroatom in a structure-activity relationship study on analogues of phenyl glycidyl ether (PGE) from epoxy resin systems.	Chemical research in toxicology 20110418
Reduced sensitizing capacity of epoxy resin systems: a structure-activity relationship study.	Chemical research in toxicology 20091101
A conjugated diene identified as a prohapten: contact allergenic activity and chemical reactivity of proposed epoxide metabolites.	Chemical research in toxicology 20050201
Reactivity of contact allergenic haptens to amino acid residues in a model carrier peptide, and characterization of formed peptide-hapten adducts.	Skin pharmacology and applied skin physiology 20030101