Ombitasvir

CAT: 0607-BA1856-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No

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CAT#:0607-BA1856-5.1Size:1 mL (10 mM in DMSO)

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1258226-87-7

Form

A solid

Molecular Formula

C50H67N7O8

Molecular Weight

894.11

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Ombitasvir

Ombitasvir is a dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C virus nonstructural protein 5A inhibitor. It is a carbamate ester, a member of pyrrolidines, a dipeptide and an aromatic amide. It is functionally related to a Val-Pro.

CAS Number	1258226-87-7
PubChem CID	54767916
IUPAC Name	methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular Formula	C50H67N7O8
Molecular Weight	894.1
XLogP	7.9
Topological Polar Surface Area	179
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	16
Heavy Atom Count	65
Formal Charge	0
Complexity	1540

SMILES

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=CC=C(C=C2)[C@@H]3CC[C@H](N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

InChI

InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1

InChIKey

PIDFDZJZLOTZTM-KHVQSSSXSA-N

Chemical Structure

2D Structure

CAS: 1258226-87-7

CID: 54767916

Formula: C50H67N7O8

MW: 894.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	894.1
XLogP3	7.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	16
Exact Mass	893.50511212
Monoisotopic Mass	893.50511212
Topological Polar Surface Area	179 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1540
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
TRC-O633200-2.5MG	Ombitasvir
HY-13997R-01	Ombitasvir (Standard)
TRC-O633202-50MG	Ombitasvir-d16
452037-01	Hydrolyzed Ombitasvir
AR-O01304-01	Ombitasvir-d6
TRC-H714857-75MG	Hydrolyzed Ombitasvir-d16
S5403-25mg	Ombitasvir (ABT-267)

Ombitasvir

Chemical Information

Alternative Products

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