ISDA: 8AAP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LLV

IUPAC Name: (2S)-2-[[(2S)-2-(6-bromanyl-3-oxidanylidene-1H-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2ccccc2CN1CCc1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C22H19NO/c24-22-21-9-5-4-8-20(21)16-23(22)15-14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13H,14-16H2

InChI Key: FKCMBLQRQSLLEA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H24 Br F N2 O5

Molecular weight: 567.403

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[[(2~{S})-2-(6-bromanyl-3-oxidanylidene-1~{H}-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H24BrFN2O5/c1-15(28(36)37)31-26(34)25(32-14-20-12-21(29)8-9-22(20)27(32)35)11-17-3-5-18(6-4-17)23-13-19(16(2)33)7-10-24(23)30/h3-10,12-13,15,25H,11,14H2,1-2H3,(H,31,34)(H,36,37)/t15-,25-/m0/s1
InChIKey	InChI	1.06	OIZONSTWGHXIOF-MQNRADLISA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4cc(Br)ccc4C3=O)C(O)=O
SMILES	CACTVS	3.385	C[CH](NC(=O)[CH](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4cc(Br)ccc4C3=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4cc(ccc4C3=O)Br
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4cc(ccc4C3=O)Br

Chemical Database Mapping

Database	Reference ID
PubChem	167312474

Feedback Form