ISDA: 9YO3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CYO

IUPAC Name: N-(2,6-difluorobenzoyl)-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-L-phenylalanine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1ccc(-c2ccccc2)cc1)c1ccccc1

InChI: InChI=1S/C21H19NO/c23-21(20-9-5-2-6-10-20)22-16-15-17-11-13-19(14-12-17)18-7-3-1-4-8-18/h1-14H,15-16H2,(H,22,23)

InChI Key: DZIYFOUSYPKYFY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H27 F2 N O6

Molecular weight: 499.503

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 14

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(2,6-difluorobenzoyl)-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-L-phenylalanine
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-[[2,6-bis(fluoranyl)phenyl]carbonylamino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxy-phenyl]phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1cc(cc(OC)c1c1ccc(CC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)COCC
InChI	InChI	1.06	InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1
InChIKey	InChI	1.06	YLFZHHDVRSYTKT-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOCc1cc(OC)c(c(OC)c1)c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(O)=O)cc2
SMILES	CACTVS	3.385	CCOCc1cc(OC)c(c(OC)c1)c2ccc(C[CH](NC(=O)c3c(F)cccc3F)C(O)=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOCc1cc(c(c(c1)OC)c2ccc(cc2)C[C@@H](C(=O)O)NC(=O)c3c(cccc3F)F)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CCOCc1cc(c(c(c1)OC)c2ccc(cc2)CC(C(=O)O)NC(=O)c3c(cccc3F)F)OC