Neurokinin A (3-10), lysyl(3)-glycyl(8)-R-lactam-leucine(9)-

C42H68N10O11SCAS 137593-52-3921.12 g/mol

Open in Covalent MOL file
OHNSONH2NOHNOHNOHNOHONHOOOHNHONH2H2N
AlcoholAmideCarboxylic acidLactamPrimary amineSulfide

Properties

Molecular formula
C42H68N10O11S
Molar mass
921.12 g/mol
Exact mass
920.4790 Da
logP
-2.40Crippen estimate
Polar surface area
347.6 Ų
H-bond donors / acceptors
11 / 13
Rotatable bonds
29
Stereocentres
S, S, R, 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.

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Identifiers

CAS number
137593-52-3
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)N1CC[C@H](C1=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N
InChIKey
HVUNRXRFMQDMBO-ICQHUDCBSA-N
InChI
InChI=1S/C42H68N10O11S/c1-23(2)19-32(40(61)46-27(35(45)56)15-18-64-5)52-17-14-28(42(52)63)47-41(62)34(24(3)4)51-38(59)29(20-25-11-7-6-8-12-25)49-39(60)31(22-53)50-37(58)30(21-33(54)55)48-36(57)26(44)13-9-10-16-43/h6-8,11-12,23-24,26-32,34,53H,9-10,13-22,43-44H2,1-5H3,(H2,45,56)(H,46,61)(H,47,62)(H,48,57)(H,49,60)(H,50,58)(H,51,59)(H,54,55)/t26-,27-,28+,29-,30-,31-,32-,34-/m0/s1

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Names and synonyms

1 names
  • Gr 64349

Work with Neurokinin A (3-10), lysyl(3)-glycyl(8)-R-lactam-leucine(9)-

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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