Simeprevir

CAT: 0607-A3820-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-A3820-50Size:50 mg

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Description

Inhibitor of HCV NS3/4A protease

CAS Number

923604-59-5

Sequence

TMC435,TMC435350,TMC-435350,Simeprevir

Field of Research

Microbiology & Virology HCV Proteases HCV Protease

Purity

0.9942

Form

A solid

Solubility

insoluble in H2O; insoluble in EtOH; ≥18.75 mg/mL in DMSO

Smiles

COC1=CC=C(C(O[C@H]2CC(C(N(C)CCCC/C=C\[C@H]3C[C@@]3(C(NS(=O)(C4CC4)=O)=O)NC5=O)=O)[C@H]5C2)=CC(C6=NC(C(C)C)=CS6)=N7)C7=C1C

Molecular Formula

C38H47N5O7S2

Molecular Weight

749.96

Shipping Conditions

Blue ice

Storage Conditions

Store at -20°C.

Chemical Information

Simeprevir

Simeprevir is a lactam and an azamacrocycle.

CAS Number	923604-59-5
PubChem CID	24873435
IUPAC Name	(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
Molecular Formula	C38H47N5O7S2
Molecular Weight	749.9
XLogP	4.8
Topological Polar Surface Area	194
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	52
Formal Charge	0
Complexity	1490

SMILES

CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC

InChI

InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1

InChIKey

JTZZSQYMACOLNN-VDWJNHBNSA-N

Chemical Structure

2D Structure

CAS: 923604-59-5

CID: 24873435

Formula: C38H47N5O7S2

MW: 749.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	749.9
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	749.29169120
Monoisotopic Mass	749.29169120
Topological Polar Surface Area	194 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1490
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T4686-01	Simeprevir
A11580-50	Simeprevir 50mg

Simeprevir

Chemical Information

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