ISDA: 2XEF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AR8

IUPAC Name: N-{[(1S)-1-carboxy-5-{4-[25-(2,4-dinitroanilino)-2,5,8,11,14,17,20,23-octaoxapentacosan-1-yl]-1H-1,2,3-triazol-1-yl}pentyl]carbamoyl}-L-glutamic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(NCCOCCOCCOCCOCCOCCOCCOCCOCc2c[nH]nn2)cc1

InChI: InChI=1S/C25H42N4O8/c1-2-4-24(5-3-1)26-6-7-30-8-9-31-10-11-32-12-13-33-14-15-34-16-17-35-18-19-36-20-21-37-23-25-22-27-29-28-25/h1-5,22,26H,6-21,23H2,(H,27,28,29)

InChI Key: CCJTXYMSUVXDSL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C37 H58 N8 O19

Molecular weight: 918.899

Hydrogen Bond Acceptor: 23

Hydrogen Bond Donor: 6

Rotatable Bonds: 41

Heavy Atoms: 64

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{[(1S)-1-carboxy-5-{4-[25-(2,4-dinitroanilino)-2,5,8,11,14,17,20,23-octaoxapentacosan-1-yl]-1H-1,2,3-triazol-1-yl}pentyl]carbamoyl}-L-glutamic acid
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-[[(2~{S})-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2,4-dinitrophenyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-1,2,3-triazol-1-yl]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(CCC(=O)O)NC(=O)NC(CCCCn1cc(nn1)COCCOCCOCCOCCOCCOCCOCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)O
InChI	InChI	1.06	InChI=1S/C37H58N8O19/c46-34(47)7-6-32(36(50)51)40-37(52)39-31(35(48)49)3-1-2-9-43-26-28(41-42-43)27-64-24-23-63-22-21-62-20-19-61-18-17-60-16-15-59-14-13-58-12-11-57-10-8-38-30-5-4-29(44(53)54)25-33(30)45(55)56/h4-5,25-26,31-32,38H,1-3,6-24,27H2,(H,46,47)(H,48,49)(H,50,51)(H2,39,40,52)/t31-,32-/m0/s1
InChIKey	InChI	1.06	FYBZEJITZIQBMD-ACHIHNKUSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)nn1)C(O)=O)C(O)=O
SMILES	CACTVS	3.385	OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)nn1)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	44604934
ZINC	ZINC000198024305

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