PRD_000363

Summary

Program	Version	Name
ACDLabs	12.01	N-acetyl-L-leucyl-L-alpha-glutamyl-L-alanyl-L-leucyl-N-[(4S)-1-amino-7-ethoxy-1,7-dioxoheptan-4-yl]-L-phenylalaninamide
OpenEye OEToolkits	1.7.6	(4S)-4-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4S)-1-azanyl-7-ethoxy-1,7-bis(oxidanylidene)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(NC(=O)C(NC(=O)C)CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCC(=O)N)CCC(=O)OCC)Cc1ccccc1)CC(C)C)C
InChI	InChI	1.03	InChI=1S/C40H63N7O11/c1-8-58-35(52)19-15-28(14-17-33(41)49)44-38(55)32(22-27-12-10-9-11-13-27)47-40(57)31(21-24(4)5)46-36(53)25(6)42-37(54)29(16-18-34(50)51)45-39(56)30(20-23(2)3)43-26(7)48/h9-13,23-25,28-32H,8,14-22H2,1-7H3,(H2,41,49)(H,42,54)(H,43,48)(H,44,55)(H,45,56)(H,46,53)(H,47,57)(H,50,51)/t25-,28-,29-,30-,31-,32-/m0/s1
InChIKey	InChI	1.03	OWLPQEFXUUYZOE-YBEDAUBBSA-N
SMILES_CANONICAL	CACTVS	3.370	CCOC(=O)CC[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O
SMILES	CACTVS	3.370	CCOC(=O)CC[CH](CCC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(C)C)NC(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCOC(=O)CC[C@H](CCC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C
SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)CCC(CCC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C