ISDA: 3T8H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UBS

IUPAC Name: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine

Formal Charge: 0

Type: peptide-like

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H32 N3 O7 P

Molecular weight: 457.458

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 5

Rotatable Bonds: 17

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine
OpenEye OEToolkits	1.7.2	(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C(C)C
InChI	InChI	1.03	InChI=1S/C20H32N3O7P/c1-13(2)10-16(18(24)22-17(14(3)4)19(25)26)23-31(28,29)12-21-20(27)30-11-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1
InChIKey	InChI	1.03	VYQPALSHFDHUJW-IRXDYDNUSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(O)=O
SMILES	CACTVS	3.370	CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](C(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
SMILES	OpenEye OEToolkits	1.7.2	CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O

Chemical Database Mapping

Database	Reference ID
PubChem	57411967
ZINC	ZINC000098209488