ISDA: 9RR5

A1JIQ
SCN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JIQ

IUPAC Name: (2~{S})-~{N}-cyclobutyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-2-(1-oxidanylcyclohexyl)ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CCC1)[C@@H](S[C@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CCO1)C1CCCCC1

InChI: InChI=1S/C25H34N4O2S/c30-25(26-20-12-7-13-20)24(19-10-5-2-6-11-19)32-23-16-21(14-15-31-23)29-17-22(27-28-29)18-8-3-1-4-9-18/h1,3-4,8-9,17,19-21,23-24H,2,5-7,10-16H2,(H,26,30)/t21-,23-,24-/m0/s1

InChI Key: HKXQIESPGXSBBN-XWGVYQGASA-N

Physiochemical Descriptor:

Formula: C27 H35 F3 N4 O6 S

Molecular weight: 600.650

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 4

Rotatable Bonds: 13

Heavy Atoms: 41

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}-cyclobutyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-2-(1-oxidanylcyclohexyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H35F3N4O6S/c1-33(15-6-5-7-15)25(38)24(27(39)8-3-2-4-9-27)41-26-23(37)21(22(36)19(13-35)40-26)34-12-18(31-32-34)14-10-16(28)20(30)17(29)11-14/h10-12,15,19,21-24,26,35-37,39H,2-9,13H2,1H3/t19-,21+,22+,23-,24-,26+/m1/s1
InChIKey	InChI	1.06	JTDBWRSCHCFMIA-OGVHUYPWSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C1CCC1)C(=O)[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCCCC5
SMILES	CACTVS	3.385	CN(C1CCC1)C(=O)[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCCCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C1CCC1)C(=O)[C@H](C2(CCCCC2)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O
SMILES	OpenEye OEToolkits	2.0.7	CN(C1CCC1)C(=O)C(C2(CCCCC2)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O

Chemical Database Mapping

Database	Reference ID
PubChem	156636593

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