ISDA: 9LFD

A1EJK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EJK

IUPAC Name: Win64338

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)[C@H](Cc1ccc2ccccc2c1)N/C(=N/C1CCCCC1)NC1CCCCC1

InChI: InChI=1S/C32H40N4O/c37-31(33-27-14-4-1-5-15-27)30(23-24-20-21-25-12-10-11-13-26(25)22-24)36-32(34-28-16-6-2-7-17-28)35-29-18-8-3-9-19-29/h1,4-5,10-15,20-22,28-30H,2-3,6-9,16-19,23H2,(H,33,37)(H2,34,35,36)/t30-/m0/s1

InChI Key: DCNREYQQRQHSOA-PMERELPUSA-N

Physiochemical Descriptor:

Formula: C45 H68 N4 O P

Molecular weight: 712.021

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 3

Rotatable Bonds: 21

Heavy Atoms: 51

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	tributyl-[[4-[[(2~{S})-2-[[(~{E})-~{N},~{N}'-dicyclohexylcarbamimidoyl]amino]-3-naphthalen-2-yl-propanoyl]amino]phenyl]methyl]phosphanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C45H67N4OP/c1-4-7-30-51(31-8-5-2,32-9-6-3)35-36-25-28-42(29-26-36)46-44(50)43(34-37-24-27-38-18-16-17-19-39(38)33-37)49-45(47-40-20-12-10-13-21-40)48-41-22-14-11-15-23-41/h16-19,24-29,33,40-41,43H,4-15,20-23,30-32,34-35H2,1-3H3,(H2-,46,47,48,49,50)/p+1/t43-/m0/s1
InChIKey	InChI	1.06	UKMJWGFHXMGRNG-QLKFWGTOSA-O
SMILES_CANONICAL	CACTVS	3.385	CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(NC4CCCCC4)=NC5CCCCC5)cc1
SMILES	CACTVS	3.385	CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[CH](Cc2ccc3ccccc3c2)NC(NC4CCCCC4)=NC5CCCCC5)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC[P+](CCCC)(CCCC)Cc1ccc(cc1)NC(=O)[C@H](Cc2ccc3ccccc3c2)N/C(=N/C4CCCCC4)/NC5CCCCC5
SMILES	OpenEye OEToolkits	2.0.7	CCCC[P+](CCCC)(CCCC)Cc1ccc(cc1)NC(=O)C(Cc2ccc3ccccc3c2)NC(=NC4CCCCC4)NC5CCCCC5

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL294453
PubChem	101653257,132928

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