chempirical

Rigin

C18H32N8O6CAS 77727-17-4456.50 g/mol

Open in Covalent MOL file
NOOH2NNHOH2NOHNNH2NNH2OOH
AmideCarboxylic acidGuanidinePrimary amine

Properties

Molecular formula
C18H32N8O6
Molar mass
456.50 g/mol
Exact mass
456.2445 Da
logP
-3.69Crippen estimate
Polar surface area
249.3 Ų
H-bond donors / acceptors
7 / 7
Rotatable bonds
13
Stereocentres
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
77727-17-4
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)N)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey
UEJYSALTSUZXFV-SRVKXCTJSA-N
InChI
InChI=1S/C18H32N8O6/c19-9-14(28)24-10(5-6-13(20)27)16(30)26-8-2-4-12(26)15(29)25-11(17(31)32)3-1-7-23-18(21)22/h10-12H,1-9,19H2,(H2,20,27)(H,24,28)(H,25,29)(H,31,32)(H4,21,22,23)/t10-,11-,12-/m0/s1

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Work with Rigin

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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