Acetyl hexapeptide-1

C43H59N13O7CAS 448944-47-6870.03 g/mol

Open in Covalent MOL file
ONHOHNNHNONHONHNNH2H2NONHNHONH2HNO
AmideGuanidine

Properties

Molecular formula
C43H59N13O7
Molar mass
870.03 g/mol
Exact mass
869.4660 Da
logP
-0.40Crippen estimate
Polar surface area
326.6 Ų
H-bond donors / acceptors
11 / 9
Rotatable bonds
25
Stereocentres
S, S, S, R, S, Sin 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
448944-47-6
SMILES
CCCC[C@@H](C(=O)N[C@@H](C)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)N)NC(=O)C
InChIKey
WPIQUSRULDNCKM-IFSWANACSA-N
InChI
InChI=1S/C43H59N13O7/c1-4-5-15-32(52-26(3)57)39(60)51-25(2)38(59)55-36(21-29-23-47-24-50-29)42(63)56-35(19-27-12-7-6-8-13-27)41(62)53-33(17-11-18-48-43(45)46)40(61)54-34(37(44)58)20-28-22-49-31-16-10-9-14-30(28)31/h6-10,12-14,16,22-25,32-36,49H,4-5,11,15,17-21H2,1-3H3,(H2,44,58)(H,47,50)(H,51,60)(H,52,57)(H,53,62)(H,54,61)(H,55,59)(H,56,63)(H4,45,46,48)/t25-,32-,33-,34-,35+,36-/m0/s1

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Work with Acetyl hexapeptide-1

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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Elsewhere

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