Metabolite (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-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-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-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

SQCJGICLIMLWFB-UGJKXSETSA-N

InChI

InChI=1S/C38H50N6O6/c1-38(2,23-45)43-37(50)32-19-26-13-6-7-14-27(26)21-44(32)22-33(46)30(18-24-10-4-3-5-11-24)41-36(49)31(20-34(39)47)42-35(48)29-17-16-25-12-8-9-15-28(25)40-29/h3-5,8-12,15-17,26-27,30-33,45-46H,6-7,13-14,18-23H2,1-2H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t26-,27+,30-,31-,32-,33+/m0/s1

IUPAC Name

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

SMILES

CC(C)(CO)NC(=O)[C@@H]1C[C@@H]2CCCC[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-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-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	splash10-0079-0000039000-545efc778e4ed890df00
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0000009000-47bfe007c02b670a5967
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0k92-1230196000-fd4ab5f14963c27004cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ko-4000149000-40fd540c157b099eb39e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2921143000-02406b01e85db1c2dff8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-005a-2977221000-d639d1f8544cb1a1184f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	249.92834	predicted	DeepCCS 1.0 (2019)
[M+H]+	251.65205	predicted	DeepCCS 1.0 (2019)
[M+Na]+	257.98105	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 48061312
ChEMBL: CHEMBL3706529
ZINC: ZINC000472866803

Predicted Properties

Property	Value	Source
Water Solubility	0.00666 mg/mL	ALOGPS
logP	3.34	ALOGPS
logP	2.11	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.36	Chemaxon
pKa (Strongest Basic)	8.35	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	14	Chemaxon
Refractivity	188.22 m³·mol^-1	Chemaxon
Polarizability	74.67 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-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-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-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide

Collision Cross Sections (CCS)