Met-glu-his-phe-arg-trp-gly

C₄₄H₅₉N₁₃O₁₀SCAS 4037-01-8962.10 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Guanidine Primary amine Sulfide

Properties

Molecular formula: C₄₄H₅₉N₁₃O₁₀S
Molar mass: 962.10 g/mol
Exact mass: 961.4229 Da
logP: -1.46Crippen estimate
Polar surface area: 384.1 Å²
H-bond donors / acceptors: 13 / 12
Rotatable bonds: 29
Stereocentres: S, S, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

4037-01-8

SMILES

CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)O)N

InChIKey

HAAUASBAIUJHAN-LXOXETEGSA-N

InChI

InChI=1S/C44H59N13O10S/c1-68-17-15-29(45)38(62)53-32(13-14-36(58)59)41(65)57-35(20-27-22-48-24-52-27)43(67)55-33(18-25-8-3-2-4-9-25)42(66)54-31(12-7-16-49-44(46)47)40(64)56-34(39(63)51-23-37(60)61)19-26-21-50-30-11-6-5-10-28(26)30/h2-6,8-11,21-22,24,29,31-35,50H,7,12-20,23,45H2,1H3,(H,48,52)(H,51,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H,57,65)(H,58,59)(H,60,61)(H4,46,47,49)/t29-,31-,32-,33-,34-,35-/m0/s1

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Work with Met-glu-his-phe-arg-trp-gly

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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