3M6

(2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid

Created: 2014-09-19
Last modified:  2014-11-19

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count3
Bond Count79
Aromatic Bond Count18
2D diagram of 3M6
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Chemical Component Summary

Name(2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxidanylidene-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]propanoic acid
FormulaC30 H30 F4 N4 O7 S
Molecular Weight666.64
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(cc1)NC(=O)N(C)CC4Oc3c(NS(=O)(=O)c2ccc(F)cc2)cccc3C(=O)N(CC4C)C(C(=O)O)C
SMILESCACTVS3.385C[CH]1CN([CH](C)C(O)=O)C(=O)c2cccc(N[S](=O)(=O)c3ccc(F)cc3)c2O[CH]1CN(C)C(=O)Nc4ccc(cc4)C(F)(F)F
SMILESOpenEye OEToolkits1.9.2CC1CN(C(=O)c2cccc(c2OC1CN(C)C(=O)Nc3ccc(cc3)C(F)(F)F)NS(=O)(=O)c4ccc(cc4)F)C(C)C(=O)O
Canonical SMILESCACTVS3.385 C[C@@H]1CN([C@@H](C)C(O)=O)C(=O)c2cccc(N[S](=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc4ccc(cc4)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@@H]1CN(C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc3ccc(cc3)C(F)(F)F)NS(=O)(=O)c4ccc(cc4)F)[C@@H](C)C(=O)O
InChIInChI1.03 InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-5-4-6-24(36-46(43,44)22-13-9-20(31)10-14-22)26(23)45-25(17)16-37(3)29(42)35-21-11-7-19(8-12-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1
InChIKeyInChI1.03 XAEPMFMCFFIZDH-FUMQJTLXSA-N

Related Resource References

Resource NameReference
PubChem 86278051
ChEMBL CHEMBL3358892