ISDA: 6Q4R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HJ5

IUPAC Name: [(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium

Formal Charge: 2

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CC[PH](=O)CCCc1ccccc1)NCCc1ccccc1

InChI: InChI=1S/C20H26NO2P/c22-20(21-15-13-19-10-5-2-6-11-19)14-17-24(23)16-7-12-18-8-3-1-4-9-18/h1-6,8-11,24H,7,12-17H2,(H,21,22)

InChI Key: HYOPNSPMZMSOFE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H32 N3 O4 P

Molecular weight: 457.502

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 14

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H30N3O4P/c1-2-9-20(17-32(30,31)22(25)15-14-18-10-5-3-6-11-18)24(29)27-21(23(26)28)16-19-12-7-4-8-13-19/h1,3-8,10-13,20-22H,9,14-17,25H2,(H2,26,28)(H,27,29)(H,30,31)/p+2/t20-,21+,22-/m1/s1
InChIKey	InChI	1.03	QCPJTEUURKCRNT-BHIFYINESA-P
SMILES_CANONICAL	CACTVS	3.385	[NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])=O
SMILES	CACTVS	3.385	[NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH](CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C#CC[C@H](CP(=O)([C@H](CCc1ccccc1)[NH3+])O)C(=O)N[C@@H](Cc2ccccc2)C(=O)[NH3+]
SMILES	OpenEye OEToolkits	2.0.6	C#CCC(CP(=O)(C(CCc1ccccc1)[NH3+])O)C(=O)NC(Cc2ccccc2)C(=O)[NH3+]

Chemical Database Mapping

Database	Reference ID
PubChem	137700793

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