Cobicistat

C40H53N7O5S2CAS 1004316-88-4776.03 g/mol

Open in Covalent MOL file
NNOHNNOONHNHOONSS
EtherTertiary amine

Properties

Molecular formula
C40H53N7O5S2
Molar mass
776.03 g/mol
Exact mass
775.3550 Da
logP
7.25Crippen estimate
Polar surface area
148.5 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
19
Stereocentres
S, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1004316-88-4
SMILES
CC(C)c1nc(CN(C)C(O)=N[C@@H](CCN2CCOCC2)C(O)=N[C@H](CC[C@H](Cc2ccccc2)N=C(O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey
ZCIGNRJZKPOIKD-CQXVEOKZSA-N
InChI
InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1

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Names and synonyms

3 names
  • 2,7,10,12-Tetraazatridecanoic acid, 12-methyl-13-[2-(1-methylethyl)-4-thiazolyl]-9-[2-(4-morpholinyl)ethyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3R,6R,9S)-
  • GS 9350
  • Tybost

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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

Similar compounds

Ritonavir155213-67-564 % similar Ureidovaline154212-61-038 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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