Darunavir ethanolate

C₂₉H₄₃N₃O₈SCAS 635728-49-3593.74 g/mol

Open in Covalent MOL file

Acetal Alcohol Carbamate Ether Primary amine Sulfonamide

Properties

Molecular formula: C₂₉H₄₃N₃O₈S
Molar mass: 593.74 g/mol
Exact mass: 593.2771 Da
logP: 2.37Crippen estimate
Polar surface area: 160.7 Å²
H-bond donors / acceptors: 4 / 9
Rotatable bonds: 11
Stereocentres: R, S, R, R, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

635728-49-3

SMILES

CCO.CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N

InChIKey

QWSHKNICRJHQCY-VBTXLZOXSA-N

InChI

InChI=1S/C27H37N3O7S.C2H6O/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26;1-2-3/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);3H,2H2,1H3/t22-,23-,24+,25-,26+;/m0./s1

Weigh it out

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

Names and synonyms

1 names

Unii-33O78xf0bw

Work with Darunavir ethanolate

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

Darunavir206361-99-167 % similar [(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl-[(4-aminophenyl)sulfonyl]amino] propyl]-carbamic acid tert-butyl ester183004-94-665 % similar Fosamprenavir calcium226700-81-852 % similar 4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide169280-56-250 % similar Amprenavir161814-49-949 % similar Fosamprenavir226700-79-442 % similar tert-Butyl [(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate191226-98-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook