B3J

(1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Created: 2017-07-31
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count94
Chiral Atom Count4
Bond Count96
Aromatic Bond Count6
2D diagram of B3J
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Chemical Component Summary

Name(1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)(1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethyl)piperidin-4-yl]oxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
FormulaC31 H48 N4 O10 S
Molecular Weight668.799
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(CC1CCNC1=O)(C(O)S(=O)(O)=O)NC(C(CC(C)C)NC(=O)OC3(Cc2ccccc2)CCN(CC3)C(OC(C)(C)C)=O)=O
SMILESCACTVS3.385CC(C)C[CH](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
SMILESOpenEye OEToolkits2.0.6CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)Cc3ccccc3
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)Cc3ccccc3
InChIInChI1.03 InChI=1S/C31H48N4O10S/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43)/t22-,23-,24-,27-/m0/s1
InChIKeyInChI1.03 PJEUBFINPIVQHS-TTZMFTMZSA-N

Related Resource References

Resource NameReference
PubChem 137348975