Vedroprevir

CAT: 1596-AR-V06024-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V06024-02Size:25 Units

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

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CAS Number

1098189-15-1

Molecular Formula

C45H60ClN7O9S

API Name

Vedroprevir

Chemical Information

GS-9451

Vedroprevir has been investigated for the treatment of Hepatitis C, Chronic.

CAS Number	1098189-15-1
PubChem CID	25167947
IUPAC Name	trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
Molecular Formula	C45H60ClN7O9S
Molecular Weight	910.5
XLogP	4.7
Topological Polar Surface Area	222
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	18
Heavy Atom Count	63
Formal Charge	0
Complexity	1650

SMILES

CC[C@@H]1C[C@@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3C[C@H]4C[C@H]4C3)OC5=CC(=NC6=C5C=CC(=C6Cl)OCCN7CCOCC7)C8=CSC(=N8)NC(C)C

InChI

InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28?,29-,33+,38-,45-/m1/s1

InChIKey

OTXAMWFYPMNDME-OPUYQWCOSA-N

Chemical Structure

2D Structure

CAS: 1098189-15-1

CID: 25167947

Formula: C45H60ClN7O9S

MW: 910.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	910.5
XLogP3	4.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	18
Exact Mass	909.3861754
Monoisotopic Mass	909.3861754
Topological Polar Surface Area	222 Å²
Heavy Atom Count	63
Formal Charge	0
Complexity	1650
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
TRC-V105400-25MG	Vedroprevir

Vedroprevir

Chemical Information

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