PRD_001066

Summary

Program	Version	Name
ACDLabs	12.01	(2S)-N~5~-[(2S)-6-(acetylamino)-1-{[(2R)-1-amino-1-oxopropan-2-yl]amino}-1-oxohexan-2-yl]-2-{[(2S)-2-{[(1R,2S)-2-{[(2R,3R,4S,5S,6S)-3-(acetylamino)-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}-1-hydroxypropyl]amino}propanoyl]amino}pentanediamide (non-preferred name)
OpenEye OEToolkits	1.7.6	(2R)-N'-[(2S)-6-acetamido-1-[[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxy-1-oxidanyl-propyl]amino]propanoyl]amino]pentanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)C(NC(=O)C(NC(=O)CCC(C(=O)N)NC(=O)C(NC(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C)C)CCCCNC(=O)C)C
InChI	InChI	1.03	InChI=1S/C30H54N8O13/c1-13(25(31)44)34-29(48)19(8-6-7-11-33-16(4)40)37-21(42)10-9-18(26(32)45)38-27(46)14(2)35-28(47)15(3)50-24-22(36-17(5)41)30(49)51-20(12-39)23(24)43/h13-15,18-20,22-24,28,30,35,39,43,47,49H,6-12H2,1-5H3,(H2,31,44)(H2,32,45)(H,33,40)(H,34,48)(H,36,41)(H,37,42)(H,38,46)
InChIKey	InChI	1.03	OWQXSXWLNWVBSX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)[C](O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@H](C)C(N)=O)C(N)=O
SMILES	CACTVS	3.370	C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)[C](O)N[CH](C)C(=O)N[CH](CCC(=O)N[CH](CCCCNC(C)=O)C(=O)N[CH](C)C(N)=O)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](C(=O)N)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)N[C]([C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C(=O)N)NC(=O)C(CCCCNC(=O)C)NC(=O)CCC(C(=O)N)NC(=O)C(C)N[C](C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)O