PRD_001256

Summary

Program	Version	Name
ACDLabs	12.01	N-{[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-phenylalanyl-L-phenylalaninamide
OpenEye OEToolkits	1.7.6	(3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)C(NC(=O)C(NC(=O)C3N(C(=O)C(N)Cc1c(cc(O)cc1C)C)Cc2ccccc2C3)Cc4ccccc4)Cc5ccccc5
InChI	InChI	1.03	InChI=1S/C39H43N5O5/c1-24-17-30(45)18-25(2)31(24)22-32(40)39(49)44-23-29-16-10-9-15-28(29)21-35(44)38(48)43-34(20-27-13-7-4-8-14-27)37(47)42-33(36(41)46)19-26-11-5-3-6-12-26/h3-18,32-35,45H,19-23,40H2,1-2H3,(H2,41,46)(H,42,47)(H,43,48)
InChIKey	InChI	1.03	KYXSQGDWDGTJNF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc5ccccc5)C(N)=O
SMILES	CACTVS	3.385	Cc1cc(O)cc(C)c1C[CH](N)C(=O)N2Cc3ccccc3C[CH]2C(=O)N[CH](Cc4ccccc4)C(=O)N[CH](Cc5ccccc5)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1C[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc5ccccc5)C(=O)N)N)C)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1CC(C(=O)N2Cc3ccccc3CC2C(=O)NC(Cc4ccccc4)C(=O)NC(Cc5ccccc5)C(=O)N)N)C)O