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

C40H62N12O14SCAS 110590-60-8967.07 g/mol

Open in Covalent MOL file
OHNONHOHOHNNH2NNH2OHOHNOOHHNONHONOOOHNHOSHNH2
AlcoholAmideCarboxylic acidGuanidinePhenolPrimary amineThiol

Properties

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

Hazards

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

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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.

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