A1D8T

Summary

Name:	CG-1039
Formula:	C30 H40 N6 O6
Formal charge:	0
Formula weight:	580.675 Da
Component type:	peptide-like
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H40N6O6/c1-29(2)15-32-25(38)20-11-17(24(37)34-20)10-18(12-31)33-26(39)22-21-19(30(21,3)4)13-36(22)27(40)23(29)35-28(41)42-14-16-8-6-5-7-9-16/h5-9,12,17-23,31H,10-11,13-15H2,1-4H3,(H,32,38)(H,33,39)(H,34,37)(H,35,41)/b31-12+/t17-,18-,19-,20-,21-,22-,23+/m0/s1
InChIKey	InChI	1.06	DJPAHHWHKANOFU-BXRCACEASA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CNC(=O)[C@@H]2C[C@H](C[C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)OCc5ccccc5)C4(C)C)C=N)C(=O)N2
SMILES	CACTVS	3.385	CC1(C)CNC(=O)[CH]2C[CH](C[CH](NC(=O)[CH]3[CH]4[CH](CN3C(=O)[CH]1NC(=O)OCc5ccccc5)C4(C)C)C=N)C(=O)N2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C/[C@@H]1C[C@H]2C[C@@H](C(=O)NCC([C@@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N1)C4(C)C)NC(=O)OCc5ccccc5)(C)C)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	CC1(CNC(=O)C2CC(CC(NC(=O)C3C4C(C4(C)C)CN3C(=O)C1NC(=O)OCc5ccccc5)C=N)C(=O)N2)C