(2S)-1-[(2S)-1-[(2S)-5-(Diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

: Iupac Name：(2S)-1-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid; CAS No.: 141312-42-7; Molecular Weight：962; Modify Date.: 2022-11-02 06:42

1. Names and Identifiers

: 1.1 Name; (2S)-1-[(2S)-1-[(2S)-5-(Diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid; 1.2 Synonyms; H-Pro-Pro-Pro-Gly-Met-Arg-Pro-Pro-OH Trifluoroacetate@CRLF141312-42-7

1.6 Inchi: InChI=1S/C38H61N11O9S.C2HF3O2/c1-59-21-14-23(44-30(50)22-43-32(52)26-10-4-17-46(26)35(55)27-11-5-18-47(27)33(53)24-8-2-15-41-24)31(51)45-25(9-3-16-42-38(39)40)34(54)48-19-6-12-28(48)36(56)49-20-7-13-29(49)37(57)58;3-2(4,5)1(6)7/h23-29,41H,2-22H2,1H3,(H,43,52)(H,44,50)(H,45,51)(H,57,58)(H4,39,40,42);(H,6,7)/t23-,24-,25-,26-,27-,28-,29-;/m0./s1

1.8 Canonical Smiles: CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)CNC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C5CCCN5.C(=O)(C(F)(F)F)O

1.9 Isomers Smiles: CSCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5.C(=O)(C(F)(F)F)O

2. Properties

3. Computational chemical data

Molecular Weight: 962g/mol
Molecular Formula: C₄₀H₆₂F₃N₁₁O₁₁S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 961.43030750
Monoisotopic Mass: 961.43030750
Complexity: 1700
Rotatable Bond Count: 18
Hydrogen Bond Donor Count: 8
Hydrogen Bond Acceptor Count: 17
Topological Polar Surface Area: 345
Heavy Atom Count: 66
Defined Atom Stereocenter Count: 7
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADcfB//YBAAAAAAAAAAAAAAAAAAWLFixYAAAAAAAAAAAAAAAAAHwQQCAAACCjFwBSDCAPAAggoAAGQPAAAAAEAABAAAIGIAAACQBIggCAUQAAEFgCQAACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==