ISDA: 9TTA

A1JXM
ACT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JXM

IUPAC Name: 3-[2-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl-[2-oxidanylidene-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethyl]amino]ethanoylamino]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CNCCCCNCc1ccc(-c2ccccc2)cc1)Nc1ccccc1

InChI: InChI=1S/C25H29N3O/c29-25(28-24-11-5-2-6-12-24)20-27-18-8-7-17-26-19-21-13-15-23(16-14-21)22-9-3-1-4-10-22/h1-6,9-16,26-27H,7-8,17-20H2,(H,28,29)

InChI Key: JQMFTFHCTZRXPN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C35 H41 Cl N4 O6

Molecular weight: 649.176

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 21

Heavy Atoms: 46

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[2-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl-[2-oxidanylidene-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethyl]amino]ethanoylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C35H41ClN4O6/c1-2-18-45-20-21-46-19-16-38-33(41)25-40(26-34(42)39-30-12-8-11-29(23-30)35(43)44)17-7-6-15-37-24-27-13-14-31(32(36)22-27)28-9-4-3-5-10-28/h1,3-5,8-14,22-23,37H,6-7,15-21,24-26H2,(H,38,41)(H,39,42)(H,43,44)
InChIKey	InChI	1.06	LUFHJVJRLWMKRW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccc(NC(=O)CN(CCCCNCc2ccc(c(Cl)c2)c3ccccc3)CC(=O)NCCOCCOCC#C)c1
SMILES	CACTVS	3.385	OC(=O)c1cccc(NC(=O)CN(CCCCNCc2ccc(c(Cl)c2)c3ccccc3)CC(=O)NCCOCCOCC#C)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C#CCOCCOCCNC(=O)CN(CCCCNCc1ccc(c(c1)Cl)c2ccccc2)CC(=O)Nc3cccc(c3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	C#CCOCCOCCNC(=O)CN(CCCCNCc1ccc(c(c1)Cl)c2ccccc2)CC(=O)Nc3cccc(c3)C(=O)O

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