chempirical

Vh298

C27H33N5O4SCAS 2097381-85-4523.65 g/mol

Open in Covalent MOL file
SNNHONONHONOH
AlcoholAmideNitrile

Properties

Molecular formula
C27H33N5O4S
Molar mass
523.65 g/mol
Exact mass
523.2253 Da
logP
2.53Crippen estimate
Polar surface area
135.4 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
7
Stereocentres
S, R, Sin SMILES atom order

Identifiers

CAS number
2097381-85-4
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C#N)O
InChIKey
NDVQUNZCNAMROD-RZUBCFFCSA-N
InChI
InChI=1S/C27H33N5O4S/c1-16-21(37-15-30-16)18-7-5-17(6-8-18)12-29-23(34)20-11-19(33)13-32(20)24(35)22(26(2,3)4)31-25(36)27(14-28)9-10-27/h5-8,15,19-20,22,33H,9-13H2,1-4H3,(H,29,34)(H,31,36)/t19-,20+,22-/m1/s1

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

Work with Vh298

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

(2S,4R)-1-((S)-2-Amino-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide1448297-52-669 % similar (2S,4R)-1-((S)-2-Amino-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide hydrochloride1448189-80-767 % similar Arv-7711949837-12-040 % similar

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

Elsewhere

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