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Also known as: Her2/neu (654-662) gp2, 160790-21-6, (2s)-2-[[(2s,3s)-2-[[2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s,3s)-2-[[(2s,3s)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid, Gp2 peptide, Unii-fqa52pv28g, Fqa52pv28g

Molecular Formula

C₄₂H₇₇N₉O₁₁

Molecular Weight

884.1 g/mol

InChI Key

XQIXDDUJIUUELO-JZOOTMHBSA-N

GP2 peptide is under investigation in clinical trial NCT00524277 (Vaccine Therapy in Treating Patients With Breast Cancer).

1 2D Structure

GP2 Peptide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

2.1.2 InChI

InChI=1S/C42H77N9O11/c1-14-23(10)30(43)37(56)51-34(25(12)16-3)41(60)47-28(19-52)36(55)45-26(13)35(54)49-32(22(8)9)39(58)50-31(21(6)7)38(57)44-18-29(53)48-33(24(11)15-2)40(59)46-27(42(61)62)17-20(4)5/h20-28,30-34,52H,14-19,43H2,1-13H3,(H,44,57)(H,45,55)(H,46,59)(H,47,60)(H,48,53)(H,49,54)(H,50,58)(H,51,56)(H,61,62)/t23-,24-,25-,26-,27-,28-,30-,31-,32-,33-,34-/m0/s1

2.1.3 InChI Key

XQIXDDUJIUUELO-JZOOTMHBSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)O)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Her2/neu (654-662) Gp2

2. 160790-21-6

3. (2s)-2-[[(2s,3s)-2-[[2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s,3s)-2-[[(2s,3s)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic Acid

4. Gp2 Peptide

5. Unii-fqa52pv28g

6. Fqa52pv28g

7. Hy-p1855

8. Ncgc00167173-01

9. Cs-0096586

10. L-isoleucyl-l-isoleucyl-l-seryl-l-alanyl-l-valyl-l-valylglycyl-l-isoleucyl-l-leucine

11. L-leucine, L-isoleucyl-l-isoleucyl-l-seryl-l-alanyl-l-valyl-l-valylglycyl-l-isoleucyl-

12. (2s,5s,11s,14s,17s,20s,23s,26s,27s)-26-amino-5,23-di-sec-butyl-20-(hydroxymethyl)-2-isobutyl-11,14-diisopropyl-17,27-dimethyl-4,7,10,13,16,19,22,25-octaoxo-3,6,9,12,15,18,21,24-octaazanonacosan-1-oic Acid

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₇₇N₉O₁₁
Molecular Weight	884.1 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	28
Exact Mass	883.57425431 g/mol
Monoisotopic Mass	883.57425431 g/mol
Topological Polar Surface Area	316 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	1530
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1