Metabolite Nelfinavir hydroxyl-t- butylamide

Name

Nelfinavir hydroxyl-t- butylamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 583.79
Monoisotopic: 583.307992735

Chemical Formula

C₃₂H₄₅N₃O₅S

InChI Key

SLEPDNKZXLVSOH-HKWSIXNMSA-N

InChI

InChI=1S/C32H45N3O5S/c1-21-25(14-9-15-28(21)37)30(39)33-26(19-41-24-12-5-4-6-13-24)29(38)18-35-17-23-11-8-7-10-22(23)16-27(35)31(40)34-32(2,3)20-36/h4-6,9,12-15,22-23,26-27,29,36-38H,7-8,10-11,16-20H2,1-3H3,(H,33,39)(H,34,40)/t22-,23+,26-,27-,29+/m0/s1

IUPAC Name

(3S,4aS,8aS)-N-(1-hydroxy-2-methylpropan-2-yl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide

SMILES

CC1=C(O)C=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)CO

Reactions

Nelfinavir

Nelfinavir hydroxyl-t- butylamide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0089-0000690000-be3ba09698461adff824
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00e9-0200920000-baa432c743abb5186ae0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05o1-0201970000-cce442dedd071241bcdb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1901310000-426e194542a097c368a7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ldi-1900100000-2f09c06f927c80f81a61
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-8918310000-55d59241a4e58cb0d2cc

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.94365	predicted	DeepCCS 1.0 (2019)
[M+H]+	224.76854	predicted	DeepCCS 1.0 (2019)
[M+Na]+	230.41336	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 417064
ZINC: ZINC000003982572

Predicted Properties

Property	Value	Source
Water Solubility	0.00605 mg/mL	ALOGPS
logP	3.57	ALOGPS
logP	3.69	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.31	Chemaxon
pKa (Strongest Basic)	8.07	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	11	Chemaxon
Refractivity	164.22 m³·mol^-1	Chemaxon
Polarizability	64.24 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Nelfinavir hydroxyl-t- butylamide

Structure for Nelfinavir hydroxyl-t- butylamide

Collision Cross Sections (CCS)