chempirical

Arv-771

C49H60ClN9O7S2CAS 1949837-12-0986.65 g/mol

Open in Covalent MOL file
SNNNNONHOOONHONONHNSOHCl
AlcoholAmideAryl halideEtherImine

Properties

Molecular formula
C49H60ClN9O7S2
Molar mass
986.65 g/mol
Exact mass
985.3746 Da
logP
6.53Crippen estimate
Polar surface area
202.3 Ų
H-bond donors / acceptors
4 / 13
Rotatable bonds
18
Stereocentres
S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
1949837-12-0
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@H](C)C5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)C7=CC=C(C=C7)Cl)C
InChIKey
PQOGZKGXGLHDGS-QQRWPDCKSA-N
InChI
InChI=1S/C49H60ClN9O7S2/c1-27-30(4)68-48-41(27)42(33-14-16-35(50)17-15-33)54-37(45-57-56-31(5)59(45)48)23-39(61)51-18-21-65-19-9-20-66-25-40(62)55-44(49(6,7)8)47(64)58-24-36(60)22-38(58)46(63)53-28(2)32-10-12-34(13-11-32)43-29(3)52-26-67-43/h10-17,26,28,36-38,44,60H,9,18-25H2,1-8H3,(H,51,61)(H,53,63)(H,55,62)/t28-,36+,37-,38-,44+/m0/s1

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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

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