Ledipasvir (GS5885)

CAT: 1568-C12792-01Size: 5 mgDry Ice: YesHazardous: No

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CAT#:1568-C12792-01Size:5 mg

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

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CAS Number

1256388-51-8

SKU

C12792-5mg

Target

HCV Protease

Applications

Proteases

Smiles

CC (C) C (C (=O) N1CC2 (CC2) CC1C3=NC=C (N3) C4=CC5=C (C=C4) C6=C (C5 (F) F) C=C (C=C6) C7=CC8=C (C=C7) N=C (N8) C9C1CCC (C1) N9C (=O) C (C (C) C) NC (=O) OC) NC (=O) OC

Molecular Formula

C49H54F2N8O6

Additionnal Information

Ledipasvir (GS5885) is a HCV NS5A polymerase inhibitor, used for the treatment of hepatitis C virus infection.

Storage Conditions

2 years -80 in solvent

Chemical Information

Ledipasvir

Ledipasvir is a benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is a member of benzimidazoles, a carbamate ester, a member of fluorenes, a member of imidazoles, an azaspiro compound, a bridged compound, an organofluorine compound, a carboxamide, a N-acylpyrrolidine and a L-valine derivative.

CAS Number	1256388-51-8
PubChem CID	67505836
IUPAC Name	methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular Formula	C49H54F2N8O6
Molecular Weight	889.0
XLogP	7.4
Topological Polar Surface Area	175
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Heavy Atom Count	65
Formal Charge	0
Complexity	1820

SMILES

CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

InChI

InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1

InChIKey

VRTWBAAJJOHBQU-KMWAZVGDSA-N

Chemical Structure

2D Structure

CAS: 1256388-51-8

CID: 67505836

Formula: C49H54F2N8O6

MW: 889.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	889.0
XLogP3	7.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Exact Mass	888.41343780
Monoisotopic Mass	888.41343780
Topological Polar Surface Area	175 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1820
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

Related Products

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C10139-5mg	Ledipasvir acetone
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C03657-1g	Ledipasvir D-tartrate
C03657-25mg	Ledipasvir D-tartrate
C03657-5mg	Ledipasvir D-tartrate

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Catalog	Name
MBS578764	Ledipasvir (GS5885)
HY-15602-01	Ledipasvir
CS-O-13775	Ledipasvir D16
CKC65548-01	Ledipasvir diacetone
T4203-01	Ledipasvir (acetone)
MBS3842651-01	Ledipasvir acetone

Ledipasvir (GS5885)

Chemical Information

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