chempirical

Indinavir sulfate

C36H49N5O8SCAS 157810-81-6711.88 g/mol

Open in Covalent MOL file
NHONNNOHOHNHOOSOHOOH
AlcoholTertiary amine

Properties

Molecular formula
C36H49N5O8S
Molar mass
711.88 g/mol
Exact mass
711.3302 Da
Melting point
150–153 °C (decomposes)
logP
3.89Crippen estimate
Polar surface area
199.6 Ų
H-bond donors / acceptors
6 / 9
Rotatable bonds
11
Stereocentres
S, S, R, S, Rin SMILES atom order

Identifiers

CAS number
157810-81-6
SMILES
CC(C)(C)N=C(O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(O)=N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O
InChIKey
NUBQKPWHXMGDLP-BDEHJDMKSA-N
InChI
InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1

Weigh it out

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

Names and synonyms

6 names
  • D-Erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-, sulfate (1:1)
  • D-Erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-[2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-, [1(1S,2R),5(S)]-, sulfate (1:1) (salt)
  • D-Erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-, sulfate (1:1) (salt)
  • L 735524
  • MK 639
  • Crixivan

Work with Indinavir sulfate

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

Indinavir150378-17-990 % similar Atazanavir sulfate229975-97-733 % similar Saquinavir mesylate149845-06-732 % similar Saquinavir127779-20-831 % similar

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

Elsewhere

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