CAS 144860-33-3 | L-Phenylalaninamide, L-valyl-L-methionyl-L-arginyl- (9CI) | CAS Number 144860-33-3

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144860-33-3 | L-Phenylalaninamide, L-valyl-L-methionyl-L-arginyl- (9CI)

CAS No: 144860-33-3 Catalog No: AG001K8J MDL No:

Product Description

Catalog Number:

AG001K8J

Chemical Name:

L-Phenylalaninamide, L-valyl-L-methionyl-L-arginyl- (9CI)

CAS Number:

144860-33-3

Molecular Formula:

C25H42N8O4S

Molecular Weight:

550.7172

IUPAC Name:

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide

InChI:

InChI=1S/C25H42N8O4S/c1-15(2)20(26)24(37)32-18(11-13-38-3)23(36)31-17(10-7-12-30-25(28)29)22(35)33-19(21(27)34)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-20H,7,10-14,26H2,1-3H3,(H2,27,34)(H,31,36)(H,32,37)(H,33,35)(H4,28,29,30)/t17-,18-,19-,20-/m0/s1

InChI Key:

CDLUYDAEQVEJLI-MUGJNUQGSA-N

SMILES:

CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CCCNC(=N)N)NC(=O)[C@H](C(C)C)N

Properties

Complexity:

800

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

550.305g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

550.723g/mol

Monoisotopic Mass:

550.305g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

246A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-1.5

Literature

Title	Journal
A novel class of sodium/calcium exchanger inhibitors: design, synthesis, and structure-activity relationships of 4-phenyl-3-(piperidin-4-yl)-3,4-dihydro-2(1H)-quinazolinone derivatives.	Bioorganic & medicinal chemistry letters 20060201