VRT-18858

CAT: 0931-T35073-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T35073-03Size:10 mg

Selected

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

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CAS Number

192756-07-3

Target

Others

Related Pathways

Others

Bioactivity

VRT-18858 is a metabolite of VX-740.

Smiles

C(N[C@@H](CC(O)=O)C=O)(=O)[C@H]1N2N(C(=O)CC[C@H](NC(=O)C=3C4=C(C=CN3)C=CC=C4)C2=O)CCC1

Molecular Formula

C24H25N5O7

Molecular Weight

495.48

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

WV88DU3Mux

CAS Number	192756-07-3
PubChem CID	9848628
IUPAC Name	(3S)-3-[[(4S,7S)-7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
Molecular Formula	C24H25N5O7
Molecular Weight	495.5
XLogP	0
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	36
Formal Charge	0
Complexity	911

SMILES

C1C[C@H](N2C(=O)[C@H](CCC(=O)N2C1)NC(=O)C3=NC=CC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)O)C=O

InChI

InChI=1S/C24H25N5O7/c30-13-15(12-20(32)33)26-22(34)18-6-3-11-28-19(31)8-7-17(24(36)29(18)28)27-23(35)21-16-5-2-1-4-14(16)9-10-25-21/h1-2,4-5,9-10,13,15,17-18H,3,6-8,11-12H2,(H,26,34)(H,27,35)(H,32,33)/t15-,17-,18-/m0/s1

InChIKey

CUVNEENHHCPUBW-SZMVWBNQSA-N

Chemical Structure

2D Structure

CAS: 192756-07-3

CID: 9848628

Formula: C24H25N5O7

MW: 495.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	495.5
XLogP3	0
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	495.17539815
Monoisotopic Mass	495.17539815
Topological Polar Surface Area	166 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	911
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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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GTR19222686-01	VRT-18858
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BV165183-01	VRT 043198
GTR19192440-01	VRT-325
BA6628-1	VRT-532
BA3378-50	VRT-043198
HY-149318-01	VRT-534

VRT-18858

Chemical Information

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