ISDA: 9Q6F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CRS

IUPAC Name: N~4~-tert-butyl-N~2~-(4-methylbenzene-1-sulfonyl)-N~1~-[2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-L-aspartamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CNS(=O)(=O)c1ccccc1)NCCN1Cc2ccccc2C1=O

InChI: InChI=1S/C18H19N3O4S/c22-17(12-20-26(24,25)15-7-2-1-3-8-15)19-10-11-21-13-14-6-4-5-9-16(14)18(21)23/h1-9,20H,10-13H2,(H,19,22)

InChI Key: KQXHJLJERBDGQQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H32 N4 O5 S

Molecular weight: 500.610

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N~4~-tert-butyl-N~2~-(4-methylbenzene-1-sulfonyl)-N~1~-[2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-L-aspartamide
OpenEye OEToolkits	3.1.0.0	(2~{S})-~{N}'-~{tert}-butyl-2-[(4-methylphenyl)sulfonylamino]-~{N}-[2-(3-oxidanylidene-1~{H}-isoindol-2-yl)ethyl]butanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)NC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCN1Cc2ccccc2C1=O
InChI	InChI	1.06	InChI=1S/C25H32N4O5S/c1-17-9-11-19(12-10-17)35(33,34)28-21(15-22(30)27-25(2,3)4)23(31)26-13-14-29-16-18-7-5-6-8-20(18)24(29)32/h5-12,21,28H,13-16H2,1-4H3,(H,26,31)(H,27,30)/t21-/m0/s1
InChIKey	InChI	1.06	AFWHWYPXMPUHIM-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCN2Cc3ccccc3C2=O
SMILES	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)N[CH](CC(=O)NC(C)(C)C)C(=O)NCCN2Cc3ccccc3C2=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCN2Cc3ccccc3C2=O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)S(=O)(=O)NC(CC(=O)NC(C)(C)C)C(=O)NCCN2Cc3ccccc3C2=O