ISDA: 9O6R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XEU

IUPAC Name: N-{2-[(4-methylphenyl)sulfanyl]phenyl}-N~2~-(naphthalene-1-carbonyl)-L-alpha-glutamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CNC(=O)c1cccc2ccccc12)Nc1ccccc1Sc1ccccc1

InChI: InChI=1S/C25H20N2O2S/c28-24(17-26-25(29)21-14-8-10-18-9-4-5-13-20(18)21)27-22-15-6-7-16-23(22)30-19-11-2-1-3-12-19/h1-16H,17H2,(H,26,29)(H,27,28)

InChI Key: JEIKNOHITUSUCP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C29 H26 N2 O4 S

Molecular weight: 498.593

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-{2-[(4-methylphenyl)sulfanyl]phenyl}-N~2~-(naphthalene-1-carbonyl)-L-alpha-glutamine
OpenEye OEToolkits	2.0.7	(4~{S})-5-[[2-(4-methylphenyl)sulfanylphenyl]amino]-4-(naphthalen-1-ylcarbonylamino)-5-oxidanylidene-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(NC(=O)c1cccc2ccccc21)C(=O)Nc1ccccc1Sc1ccc(C)cc1
InChI	InChI	1.06	InChI=1S/C29H26N2O4S/c1-19-13-15-21(16-14-19)36-26-12-5-4-11-24(26)30-29(35)25(17-18-27(32)33)31-28(34)23-10-6-8-20-7-2-3-9-22(20)23/h2-16,25H,17-18H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t25-/m0/s1
InChIKey	InChI	1.06	VIJPBNQTBYOHJW-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(Sc2ccccc2NC(=O)[C@H](CCC(O)=O)NC(=O)c3cccc4ccccc34)cc1
SMILES	CACTVS	3.385	Cc1ccc(Sc2ccccc2NC(=O)[CH](CCC(O)=O)NC(=O)c3cccc4ccccc34)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)Sc2ccccc2NC(=O)[C@H](CCC(=O)O)NC(=O)c3cccc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)Sc2ccccc2NC(=O)C(CCC(=O)O)NC(=O)c3cccc4c3cccc4

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