Metabolite 3,4-Dihydroxynelfinavir

Name

3,4-Dihydroxynelfinavir

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

528Q9F8J5P

CAS number

Not Available

Weight

Average: 583.79
Monoisotopic: 583.307992735

Chemical Formula

C₃₂H₄₅N₃O₅S

InChI Key

QTSSATVFYFFGRH-HPHCTBIGSA-N

InChI

InChI=1S/C32H45N3O5S/c1-20-24(14-15-27(36)29(20)38)30(39)33-25(19-41-23-12-6-5-7-13-23)28(37)18-35-17-22-11-9-8-10-21(22)16-26(35)31(40)34-32(2,3)4/h5-7,12-15,21-22,25-26,28,36-38H,8-11,16-19H2,1-4H3,(H,33,39)(H,34,40)/t21-,22+,25-,26-,28+/m0/s1

IUPAC Name

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[(3,4-dihydroxy-2-methylphenyl)formamido]-2-hydroxy-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide

SMILES

CC1=C(O)C(O)=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

Reactions

Nelfinavir

3,4-Dihydroxynelfinavir

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0089-0001590000-46acbe8aae4b6f99d0ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00e9-0211930000-e2568e26091fcdbf2d6c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1901210000-3430c58839b92708305a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003r-0101390000-738962be16583b94d4bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ow-4901210000-f89639681f524588226d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-3905100000-cc0e419430d0047370e0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	228.1469	predicted	DeepCCS 1.0 (2019)
[M+H]+	229.97179	predicted	DeepCCS 1.0 (2019)
[M+Na]+	235.62764	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00491 mg/mL	ALOGPS
logP	4.49	ALOGPS
logP	4.16	Chemaxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.81	Chemaxon
pKa (Strongest Basic)	8.09	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	122.13 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	164.66 m³·mol^-1	Chemaxon
Polarizability	64.25 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 3,4-Dihydroxynelfinavir

Structure for 3,4-Dihydroxynelfinavir

Collision Cross Sections (CCS)