QWF

(2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid

Created: 2022-11-15
Last modified:  2023-11-29

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Chemical Details

Formal Charge0
Atom Count143
Chiral Atom Count3
Bond Count145
Aromatic Bond Count6
2D diagram of QWF
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Chemical Component Summary

Name(2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
FormulaC47 H71 N9 O16
Molecular Weight1,018.117
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](CC=Cc1ccccc1)NC(=O)[CH]2CC[CH](CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)C=CCC(C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C2CCC(CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O
Canonical SMILESCACTVS3.385 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)[C@H]2CC[C@@H](CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits3.1.0.0 c1ccc(cc1)/C=C/C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)C2CCC(CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI1.06 InChI=1S/C47H71N9O16/c57-38(28-53-19-21-54(29-40(60)61)23-25-56(31-42(64)65)26-24-55(22-20-53)30-41(62)63)49-27-33-12-14-34(15-13-33)43(66)50-35(11-6-9-32-7-2-1-3-8-32)44(67)48-18-5-4-10-36(45(68)69)51-47(72)52-37(46(70)71)16-17-39(58)59/h1-3,6-9,33-37H,4-5,10-31H2,(H,48,67)(H,49,57)(H,50,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H2,51,52,72)/b9-6+/t33-,34-,35-,36-,37-/m0/s1
InChIKeyInChI1.06 PDXVBYVTYTYYEQ-QMBVCIHYSA-N