ISDA: 9H0U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IRP

IUPAC Name: (2~{S})-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-1-propanoyl-pyrrolidine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N[C@@H]1CCCCO1)[C@@H]1CCCN1

InChI: InChI=1S/C10H18N2O2/c13-10(8-4-3-6-11-8)12-9-5-1-2-7-14-9/h8-9,11H,1-7H2,(H,12,13)/t8-,9-/m0/s1

InChI Key: XCPBHAFBENGODZ-IUCAKERBSA-N

Physiochemical Descriptor:

Formula: C14 H24 N2 O6

Molecular weight: 316.350

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-1-propanoyl-pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H24N2O6/c1-3-9(17)16-6-4-5-8(16)13(21)15-14-12(20)11(19)10(18)7(2)22-14/h7-8,10-12,14,18-20H,3-6H2,1-2H3,(H,15,21)
InChIKey	InChI	1.06	SRCFLMGFRZHCRX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCC[C@H]1C(=O)N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH]1C(=O)N[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCC[C@H]1C(=O)N[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCCC1C(=O)NC2C(C(C(C(O2)C)O)O)O