1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

2.1.2 InChI

InChI=1S/C45H74N10O13.C2HF3O2/c1-7-25(5)36(55-44(66)37(26(6)8-2)54-38(60)28(47)23-56)43(65)52-32(22-34(48)57)42(64)51-31(21-27-14-10-9-11-15-27)41(63)50-30(17-18-35(58)59)40(62)49-29(16-12-13-19-46)39(61)53-33(45(67)68)20-24(3)4;3-2(4,5)1(6)7/h9-11,14-15,24-26,28-33,36-37,56H,7-8,12-13,16-23,46-47H2,1-6H3,(H2,48,57)(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,53,61)(H,54,60)(H,55,66)(H,58,59)(H,67,68);(H,6,7)/t25-,26-,28-,29-,30-,31-,32-,33-,36-,37-;/m0./s1

2.1.3 InChI Key

BRUCWCULSHVYBQ-VPZPQSBKSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CO)N.C(=O)(C(F)(F)F)O

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](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CO)N.C(=O)(C(F)(F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1262751-08-5

2. Ova Peptide (257-264) (tfa)

3. (2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-4-amino-2-[[(2s,3s)-2-[[(2s,3s)-2-[[(2s)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic Acid;2,2,2-trifluoroacetic Acid

4. Hy-p1489a

5. Ova Peptide 257-264 Tfa

6. Cs-0089371

7. Ovalbumin (257-264) Chicken, >=97% (hplc)

2.3 Create Date

2013-05-17

3 Chemical and Physical Properties

Molecular Formula	C₄₇H₇₅F₃N₁₀O₁₅
Molecular Weight	1077.2 g/mol
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	33
Exact Mass	1076.53654621 g/mol
Monoisotopic Mass	1076.53654621 g/mol
Topological Polar Surface Area	431 Å²
Heavy Atom Count	75
Formal Charge	0
Complexity	1780
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

POV8

pOV8

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