ISDA: 9QO8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I87

IUPAC Name: (2S, 2'R)-2-hydroxy-2-(1-((E)-4,4,4-tris(4-methoxyphenyl)but-2-en-1-yl)pyrrolidin-2'-yl)acetic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=C/C(c1ccccc1)(c1ccccc1)c1ccccc1)\CN1CCCC1

InChI: InChI=1S/C26H27N/c1-4-13-23(14-5-1)26(24-15-6-2-7-16-24,25-17-8-3-9-18-25)19-12-22-27-20-10-11-21-27/h1-9,12-19H,10-11,20-22H2/b19-12+

InChI Key: BPARXEXVMCSWMM-XDHOZWIPSA-N

Physiochemical Descriptor:

Formula: C31 H35 N O6

Molecular weight: 517.613

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 15

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-oxidanyl-2-[(2~{R})-1-[(~{E})-4,4,4-tris(4-methoxyphenyl)but-2-enyl]pyrrolidin-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C31H35NO6/c1-36-25-13-7-22(8-14-25)31(23-9-15-26(37-2)16-10-23,24-11-17-27(38-3)18-12-24)19-5-21-32-20-4-6-28(32)29(33)30(34)35/h5,7-19,28-29,33H,4,6,20-21H2,1-3H3,(H,34,35)/b19-5+/t28-,29+/m1/s1
InChIKey	InChI	1.06	AJWBGJGXCPZIJP-WPJMUUSFSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)C(\C=C\CN2CCC[C@@H]2[C@H](O)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4
SMILES	CACTVS	3.385	COc1ccc(cc1)C(C=CCN2CCC[CH]2[CH](O)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C(/C=C/CN2CCC[C@@H]2[C@@H](C(=O)O)O)(c3ccc(cc3)OC)c4ccc(cc4)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C(C=CCN2CCCC2C(C(=O)O)O)(c3ccc(cc3)OC)c4ccc(cc4)OC