chempirical

Grgdnp

C23H38N10O10CAS 114681-65-1614.62 g/mol

Open in Covalent MOL file
NOONH2HNOOOHHNONHONNH2H2NNHOH2NOOH
AmideCarboxylic acidGuanidinePrimary amine

Properties

Molecular formula
C23H38N10O10
Molar mass
614.62 g/mol
Exact mass
614.2772 Da
logP
-6.01Crippen estimate
Polar surface area
344.8 Ų
H-bond donors / acceptors
10 / 10
Rotatable bonds
18
Stereocentres
S, S, S, Sin SMILES atom order

Identifiers

CAS number
114681-65-1
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChIKey
CWAHAVYVGPRZJU-XUXIUFHCSA-N
InChI
InChI=1S/C23H38N10O10/c24-9-16(35)30-11(3-1-5-28-23(26)27)19(39)29-10-17(36)31-12(8-18(37)38)20(40)32-13(7-15(25)34)21(41)33-6-2-4-14(33)22(42)43/h11-14H,1-10,24H2,(H2,25,34)(H,29,39)(H,30,35)(H,31,36)(H,32,40)(H,37,38)(H,42,43)(H4,26,27,28)/t11-,12-,13-,14-/m0/s1

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

Work with Grgdnp

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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