5R2

Summary

Name:	2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Synonyms:	MK-5172 P1-P3 macrocyclic analogue
Formula:	C37 H50 N6 O9 S
Formal charge:	0
Formula weight:	754.893 Da
Component type:	NON-POLYMER
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	1.03	InChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10+/t22-,24+,28-,30-,37+/m0/s1
InChIKey	InChI	1.03	YCYCBCSJYGZXLL-GTGBOCSISA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc2ccc(OC)cc2nc1O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC/C=C/[C@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C
SMILES	CACTVS	3.385	CCc1nc2ccc(OC)cc2nc1O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@@H]5/C=C/CCCCC[C@@H](C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C6CC6
SMILES	OpenEye OEToolkits	2.0.4	CCc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C6CC6