OQP

(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate

Created:2019-07-02
Last modified:  2020-07-01

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Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count6
Bond Count91
Aromatic Bond Count12
2D diagram of OQP
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Chemical Component Summary

Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)methyl ~{N}-[1-[[(2~{S},4~{S},5~{S})-5-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-oxidanyl-1,6-diphenyl-hexan-2-yl]carbamoyl]cyclopentyl]carbamate
FormulaC33 H43 N3 O8
Molecular Weight609.71
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2(C1CCOC1OC2)OC(=O)NC(Cc3ccccc3)C(CC(Cc4ccccc4)NC(C5(CCCC5)NC(=O)OC)=O)O
SMILESCACTVS3.385COC(=O)NC1(CCCC1)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)Cc5ccccc5
SMILESOpenEye OEToolkits2.0.7COC(=O)NC1(CCCC1)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O
Canonical SMILESCACTVS3.385 COC(=O)NC1(CCCC1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)Cc5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.7 COC(=O)NC1(CCCC1)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
InChIInChI1.03 InChI=1S/C33H43N3O8/c1-41-32(40)36-33(15-8-9-16-33)30(38)34-24(18-22-10-4-2-5-11-22)20-27(37)26(19-23-12-6-3-7-13-23)35-31(39)44-28-21-43-29-25(28)14-17-42-29/h2-7,10-13,24-29,37H,8-9,14-21H2,1H3,(H,34,38)(H,35,39)(H,36,40)/t24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyInChI1.03 RTQWXKCFXHCIFO-VEIVPZTASA-N

Related Resource References

Resource NameReference
PubChem 146672955