2R8

N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide

Created:	2014-01-10
Last modified:	2014-03-26

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1 entries where 2R8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	97
Chiral Atom Count	5
Bond Count	101
Aromatic Bond Count	11

2D diagram of 2R8

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Chemical Component Summary
Name	N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide
Systematic Name (OpenEye OEToolkits)	tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Formula	C₃₅ H₄₇ N₅ O₉ S
Molecular Weight	713.841
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N5C(C(=O)NC2(C(=O)NS(=O)(=O)C1CC1)CC2/C=C)CC(Oc3nccc4c3ccc(OC)c4)C5)C(NC(=O)OC(C)(C)C)C(C)(C)C
SMILES	CACTVS	3.385	COc1ccc2c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C]4(C[CH]4C=C)C(=O)N[S](=O)(=O)C5CC5)nccc2c1
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5ccc(cc5ccn4)OC)NC(=O)OC(C)(C)C
Canonical SMILES	CACTVS	3.385	COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(=O)N[S](=O)(=O)C5CC5)nccc2c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5ccc(cc5ccn4)OC)NC(=O)OC(C)(C)C
InChI	InChI	1.03	InChI=1S/C35H47N5O9S/c1-9-21-18-35(21,31(43)39-50(45,46)24-11-12-24)38-28(41)26-17-23(48-29-25-13-10-22(47-8)16-20(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)49-34(5,6)7/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t21-,23-,26+,27-,35-/m1/s1
InChIKey	InChI	1.03	IYWRCNFZPNEADN-CXODAYGWSA-N

Related Resource References

Resource Name	Reference
PubChem	46862685
ChEMBL	CHEMBL2403888

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