4UX

(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

Created: 2015-06-02
Last modified:  2015-09-09

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count6
Bond Count83
Aromatic Bond Count12
2D diagram of 4UX
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Chemical Component Summary

Name(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)[(3R,3aS,4R,6aR)-3-(methylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate
FormulaC28 H40 N4 O7 S
Molecular Weight576.705
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Nc1ccc(cc1)S(=O)(N(CC(C(Cc2ccccc2)NC(=O)OC4C3C(COC3OC4)NC)O)CC(C)C)=O
SMILESCACTVS3.385CN[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[CH]12
SMILESOpenEye OEToolkits1.9.2CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)NC)O)S(=O)(=O)c4ccc(cc4)N
Canonical SMILESCACTVS3.385 CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[C@H]12
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)NC)O)S(=O)(=O)c4ccc(cc4)N
InChIInChI1.03 InChI=1S/C28H40N4O7S/c1-18(2)14-32(40(35,36)21-11-9-20(29)10-12-21)15-24(33)22(13-19-7-5-4-6-8-19)31-28(34)39-25-17-38-27-26(25)23(30-3)16-37-27/h4-12,18,22-27,30,33H,13-17,29H2,1-3H3,(H,31,34)/t22-,23-,24+,25-,26-,27+/m0/s1
InChIKeyInChI1.03 ZQJLVCKJQHWULH-HNXVLALESA-N

Related Resource References

Resource NameReference
PubChem 91864559
ChEMBL CHEMBL3605644