5-(2,6-difluorophenoxy)-3-[3-methyl-2-(quinolin-2-ylformamido)butanamido]-4-oxopentanoic acid

5-(2,6-difluorophenoxy)-3-[3-methyl-2-(quinolin-2-ylformamido)butanamido]-4-oxopentanoic acid

CAS: 1135695-98-5

Formula: C26H25F2N3O6

SMILES: CC(C)C(NC(=O)C1=NC2=CC=CC=C2C=C1)C(=O)NC(CC(O)=O)C(=O)COC1=C(F)C=CC=C1F

IUPAC: 5-(2,6-difluorophenoxy)-3-{3-methyl-2-[(quinolin-2-yl)formamido]butanamido}-4-oxopentanoic acid

InChI: InChI=1/C26H25F2N3O6/c1-14(2)23(31-25(35)19-11-10-15-6-3-4-9-18(15)29-19)26(36)30-20(12-22(33)34)21(32)13-37-24-16(27)7-5-8-17(24)28/h3-11,14,20,23H,12-13H2,1-2H3,(H,30,36)(H,31,35)(H,33,34)

Composition: C (60.82%), H (4.91%), F (7.40%), N (8.18%), O (18.69%)

Molar Mass: 513.498

Atom Count: 62

Heavy Atom Count: 37

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	2
Exact Mass	513.171141863
Formal Charge	0
FSP3	0.27
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
InChIKey	OOBJCYKITXPCNS-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	126.44
Topological Polar Surface Area	134.69
Polarizability	49.71
Ring Count	3
Rotatable Bond Count	11

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