chempirical

Acetyl decapeptide-3

C68H95N19O17CAS 935288-50-91450.62 g/mol

Open in Covalent MOL file
OHNOHOHNNHONHOHOH2NNHOHONHONH2NHONHNHH2NNHOOHHNOHNNHNH2HNOHOHNOHO
AlcoholAmideGuanidinePhenolPrimary amine

Properties

Molecular formula
C68H95N19O17
Molar mass
1450.62 g/mol
Exact mass
1449.7153 Da
logP
-5.07Crippen estimate
Polar surface area
621.1 Ų
H-bond donors / acceptors
25 / 20
Rotatable bonds
43
Stereocentres
R, S, S, S, S, 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
935288-50-9
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)C)O
InChIKey
CGPSWQBETUSORI-MTUNXJOQSA-N
InChI
InChI=1S/C68H95N19O17/c1-36(90)56(66(104)86-55(35-89)65(103)84-53(32-41-33-77-46-10-4-3-9-45(41)46)62(100)82-50(57(70)95)29-38-14-20-42(92)21-15-38)87-63(101)52(31-40-18-24-44(94)25-19-40)83-59(97)47(11-5-6-26-69)79-58(96)48(12-7-27-75-67(71)72)81-64(102)54(34-88)85-60(98)49(13-8-28-76-68(73)74)80-61(99)51(78-37(2)91)30-39-16-22-43(93)23-17-39/h3-4,9-10,14-25,33,36,47-56,77,88-90,92-94H,5-8,11-13,26-32,34-35,69H2,1-2H3,(H2,70,95)(H,78,91)(H,79,96)(H,80,99)(H,81,102)(H,82,100)(H,83,97)(H,84,103)(H,85,98)(H,86,104)(H,87,101)(H4,71,72,75)(H4,73,74,76)/t36-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+/m1/s1

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Work with Acetyl decapeptide-3

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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