chempirical

Elamipretide

C32H49N9O5CAS 736992-21-5639.80 g/mol

Open in Covalent MOL file
ONHNH2OHNONH2HNONNH2H2NNH2HO
AmideGuanidinePhenolPrimary amine

Properties

Molecular formula
C32H49N9O5
Molar mass
639.80 g/mol
Exact mass
639.3857 Da
logP
-0.76Crippen estimate
Polar surface area
267.1 Ų
H-bond donors / acceptors
9 / 8
Rotatable bonds
19
Stereocentres
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. Search the SDS library

Identifiers

CAS number
736992-21-5
SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)N)C)O
InChIKey
SFVLTCAESLKEHH-WKAQUBQDSA-N
InChI
InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/t24-,25+,26+,27+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Elamipretide

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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