ISDA: 6H0X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FJB

IUPAC Name: [[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCCc1ccccc1)NCc1nn[nH]n1

InChI: InChI=1S/C13H17N5O/c19-13(14-10-12-15-17-18-16-12)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,19)(H,15,16,17,18)

InChI Key: YDPGOGBOQXDMFI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H20 N7 O2

Molecular weight: 318.354

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 9

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	[[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H19N7O2/c15-17-14(23)12(13-18-20-21-19-13)16-11(22)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9,15H2,(H,16,22)(H,17,23)(H,18,19,20,21)/p+1/t12-/m1/s1
InChIKey	InChI	1.03	YIHNPEJJALKKOD-GFCCVEGCSA-O
SMILES_CANONICAL	CACTVS	3.385	[NH3+]NC(=O)[C@H](NC(=O)CCCCc1ccccc1)c2n[nH]nn2
SMILES	CACTVS	3.385	[NH3+]NC(=O)[CH](NC(=O)CCCCc1ccccc1)c2n[nH]nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCCCC(=O)N[C@H](c2n[nH]nn2)C(=O)N[NH3+]
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCCCC(=O)NC(c2n[nH]nn2)C(=O)N[NH3+]

Chemical Database Mapping

Database	Reference ID
PubChem	145864178