N-Acetyl-L-alpha-glutamyl-L-alpha-glutamyl-L-methionyl-L-glutaminyl-L-arginyl-L-arginyl-L-alanyl-L-alpha-asparagine

C₄₁H₇₀N₁₆O₁₆SCAS 868844-74-01075.17 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Guanidine Sulfide

Properties

Molecular formula: C₄₁H₇₀N₁₆O₁₆S
Molar mass: 1075.17 g/mol
Exact mass: 1074.4876 Da
logP: -7.28Crippen estimate
Polar surface area: 559.7 Å²
H-bond donors / acceptors: 17 / 16
Rotatable bonds: 38
Stereocentres: 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

868844-74-0

SMILES

C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C

InChIKey

KMACPCJUCHVVGP-FNRPHRCSSA-N

InChI

InChI=1S/C41H70N16O16S/c1-19(33(67)57-27(32(43)66)18-31(64)65)50-34(68)21(6-4-15-48-40(44)45)52-35(69)22(7-5-16-49-41(46)47)53-37(71)24(8-11-28(42)59)54-39(73)26(14-17-74-3)56-38(72)25(10-13-30(62)63)55-36(70)23(51-20(2)58)9-12-29(60)61/h19,21-27H,4-18H2,1-3H3,(H2,42,59)(H2,43,66)(H,50,68)(H,51,58)(H,52,69)(H,53,71)(H,54,73)(H,55,70)(H,56,72)(H,57,67)(H,60,61)(H,62,63)(H,64,65)(H4,44,45,48)(H4,46,47,49)/t19-,21-,22-,23-,24-,25-,26-,27-/m0/s1

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Names and synonyms

1 names

Acetyl octapeptide-3

Work with N-Acetyl-L-alpha-glutamyl-L-alpha-glutamyl-L-methionyl-L-glutaminyl-L-arginyl-L-arginyl-L-alanyl-L-alpha-asparagine

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

Similar compounds

Acetyl hexapeptide-3616204-22-977 % similar Etelcalcetide1262780-97-156 % similar Arginyl-arginyl-leucyl-isoleucyl-glutamyl-aspartyl-alanyl-glutamyl-tyrosyl-alanyl-alanyl-arginyl-glycine81156-93-642 % similar Tb500885340-08-941 % similar Acetyl hexapeptide 381400634-44-741 % similar (S)-2-Acetamido-5-guanidinopentanoic acid dihydrate210545-23-640 % similar Substance P33507-63-039 % similar Acetyl hexapeptide-1448944-47-639 % similar

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

Elsewhere

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