Cys-asp-pro-gly-tyr-ile-gly-ser-arg

C₄₀H₆₂N₁₂O₁₄SCAS 110590-60-8967.07 g/mol

Open in Covalent MOL file

Alcohol Amide Carboxylic acid Guanidine Phenol Primary amine Thiol

Properties

Molecular formula: C₄₀H₆₂N₁₂O₁₄S
Molar mass: 967.07 g/mol
Exact mass: 966.4229 Da
logP: -5.51Crippen estimate
Polar surface area: 429.5 Å²
H-bond donors / acceptors: 15 / 15
Rotatable bonds: 28
Stereocentres: S, S, S, S, S, S, S, Rin SMILES atom order

Identifiers

CAS number

110590-60-8

SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)N

InChIKey

NGBBIWFVAWMQKZ-JDIVNGTKSA-N

InChI

InChI=1S/C40H62N12O14S/c1-3-20(2)32(37(63)46-17-30(56)48-27(18-53)35(61)49-24(39(65)66)6-4-12-44-40(42)43)51-34(60)25(14-21-8-10-22(54)11-9-21)47-29(55)16-45-36(62)28-7-5-13-52(28)38(64)26(15-31(57)58)50-33(59)23(41)19-67/h8-11,20,23-28,32,53-54,67H,3-7,12-19,41H2,1-2H3,(H,45,62)(H,46,63)(H,47,55)(H,48,56)(H,49,61)(H,50,59)(H,51,60)(H,57,58)(H,65,66)(H4,42,43,44)/t20-,23-,24-,25-,26-,27-,28-,32-/m0/s1

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Work with Cys-asp-pro-gly-tyr-ile-gly-ser-arg

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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