Also known as: 70669-29-3, L-lysyl-l-threonyl-l-lysylglycyl-l-serylglycyl-l-phenylalanyl-l-phenylalanyl-l-valyl-l-phenylalanine, Immunoglobulin e decapeptide, (2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[2-[[(2s)-2-[[2-[[(2s)-6-amino-2-[[(2s,3r)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid, Ige epsilon chain decapeptide (497-506), L-phenylalanine, n-(n-(n-(n-(n-(n-(n-(n2-(n-l-lysyl-l-threonyl)-l-lysyl)glycyl)-l-seryl)glycyl)-l-phenylalanyl)-l-phenylalanyl)-l-valyl)-

Molecular Formula

C₅₅H₈₀N₁₂O₁₃

Molecular Weight

1117.3 g/mol

InChI Key

LBWHYNPDTSNGQD-NSHCULHESA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

2.1.2 InChI

InChI=1S/C55H80N12O13/c1-33(2)46(53(77)65-42(55(79)80)29-37-21-11-6-12-22-37)66-52(76)41(28-36-19-9-5-10-20-36)64-51(75)40(27-35-17-7-4-8-18-35)61-44(70)30-60-50(74)43(32-68)62-45(71)31-59-49(73)39(24-14-16-26-57)63-54(78)47(34(3)69)67-48(72)38(58)23-13-15-25-56/h4-12,17-22,33-34,38-43,46-47,68-69H,13-16,23-32,56-58H2,1-3H3,(H,59,73)(H,60,74)(H,61,70)(H,62,71)(H,63,78)(H,64,75)(H,65,77)(H,66,76)(H,67,72)(H,79,80)/t34-,38+,39+,40+,41+,42+,43+,46+,47+/m1/s1

2.1.3 InChI Key

LBWHYNPDTSNGQD-NSHCULHESA-N

2.1.4 Canonical SMILES

CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CCCCN)N)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Ige Epsilon Chain Decapeptide (497-506)

2. Immunoglobulin E Decapeptide

2.2.2 Depositor-Supplied Synonyms

1. 70669-29-3

2. L-lysyl-l-threonyl-l-lysylglycyl-l-serylglycyl-l-phenylalanyl-l-phenylalanyl-l-valyl-l-phenylalanine

3. Immunoglobulin E Decapeptide

4. (2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[2-[[(2s)-2-[[2-[[(2s)-6-amino-2-[[(2s,3r)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic Acid

5. Ige Epsilon Chain Decapeptide (497-506)

6. L-phenylalanine, N-(n-(n-(n-(n-(n-(n-(n2-(n-l-lysyl-l-threonyl)-l-lysyl)glycyl)-l-seryl)glycyl)-l-phenylalanyl)-l-phenylalanyl)-l-valyl)-

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₅₅H₈₀N₁₂O₁₃
Molecular Weight	1117.3 g/mol
XLogP3	-2.5
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	36
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	418
Heavy Atom Count	80
Formal Charge	0
Complexity	1980
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Ige Decapeptide

Ige decapeptide

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