chempirical

(3R,4S,5S)-4-((S)-2-((S)-2-(Dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoic acid

C22H43N3O5CAS 133120-89-5429.60 g/mol

Open in Covalent MOL file
OHOONONHON
AmideCarboxylic acidEtherTertiary amine

Properties

Molecular formula
C22H43N3O5
Molar mass
429.60 g/mol
Exact mass
429.3203 Da
logP
2.08Crippen estimate
Polar surface area
99.2 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
13
Stereocentres
S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
133120-89-5
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
InChIKey
RHYYEUIJXQMEBX-DLRXZHIHSA-N
InChI
InChI=1S/C22H43N3O5/c1-11-15(6)20(16(30-10)12-17(26)27)25(9)22(29)18(13(2)3)23-21(28)19(14(4)5)24(7)8/h13-16,18-20H,11-12H2,1-10H3,(H,23,28)(H,26,27)/t15-,16+,18-,19-,20-/m0/s1

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

Names and synonyms

1 names
  • Dov-val-dil-oh

Work with (3R,4S,5S)-4-((S)-2-((S)-2-(Dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoic acid

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

Monomethyl auristatin E474645-27-736 % similar Cyclosporin L108027-39-032 % similar

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

Elsewhere

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