Valecobulin hydrochloride

CAT: 0127-BUP08783-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP08783-01Size:5 mg

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CAS Number

1240321-53-2

Synonyms

CKD-516 hydrochloride

Purity

=98%

Smiles

Cl.COc1cc(cc(OC)c1OC)C(=O)c1ccc(cc1-n1cncn1)-c1csc(NC(=O)[C@@H](N)C(C)C)n1

Chemical Information

Ckd-516

CAS Number	1240321-53-2
PubChem CID	46929961
IUPAC Name	(2S)-2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
Molecular Formula	C26H29ClN6O5S
Molecular Weight	573.1
Topological Polar Surface Area	172
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Heavy Atom Count	39
Formal Charge	0
Complexity	794

SMILES

CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)N4C=NC=N4)N.Cl

InChI

InChI=1S/C26H28N6O5S.ClH/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4;/h6-14,22H,27H2,1-5H3,(H,30,31,34);1H/t22-;/m0./s1

InChIKey

FIAUXCMEQTWLQZ-FTBISJDPSA-N

Chemical Structure

2D Structure

CAS: 1240321-53-2

CID: 46929961

Formula: C26H29ClN6O5S

MW: 573.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	573.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	572.1608669
Monoisotopic Mass	572.1608669
Topological Polar Surface Area	172 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	794
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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A21242-10	Valecobulin 10mg
A21242-5	Valecobulin 5mg
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Valecobulin hydrochloride

Chemical Information

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