Metabolite (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-7-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide

Name

(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-7-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 686.854
Monoisotopic: 686.379183354

Chemical Formula

C₃₈H₅₀N₆O₆

InChI Key

YHJGQHOJUFVUIN-XFHLUWSMSA-N

InChI

InChI=1S/C38H50N6O6/c1-38(2,3)43-37(50)32-19-25-13-15-27(45)18-26(25)21-44(32)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)29-16-14-24-11-7-8-12-28(24)40-29/h4-12,14,16,25-27,30-33,45-46H,13,15,17-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t25-,26+,27?,30-,31-,32-,33+/m0/s1

IUPAC Name

(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-7-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide

SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC(O)C[C@@H]2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1

Reactions

Saquinavir

(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-7-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000019000-d0c9a3b57fee72e6ff69
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0010019000-68befeea3e034008ed83
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xr-0120239000-f2962a9d384fd8420244
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-7212359000-c933c2a71d961da511c6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-0941244000-d0d756e14cd64a524fbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-1927201000-f44b21dd661b3b9d7d32

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	248.18578	predicted	DeepCCS 1.0 (2019)
[M+H]+	249.90948	predicted	DeepCCS 1.0 (2019)
[M+Na]+	256.23843	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00931 mg/mL	ALOGPS
logP	3.36	ALOGPS
logP	1.77	Chemaxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.56	Chemaxon
pKa (Strongest Basic)	8.13	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	186.98 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	188.34 m³·mol^-1	Chemaxon
Polarizability	74.74 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-7-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide

Structure for (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-7-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide

Collision Cross Sections (CCS)