VOT

(2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide

Created: 2023-03-22
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count5
Bond Count89
Aromatic Bond Count12
2D diagram of VOT
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Chemical Component Summary

Name(2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide
Systematic Name (OpenEye OEToolkits)(2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide
FormulaC31 H44 N6 O6
Molecular Weight596.718
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCc1ccc(NNc2ccc(CC(=O)N[CH]([CH](C)O)C(=O)N[CH]3C[CH](O)CCNC(=O)CC[CH](C)NC3=O)cc2)cc1
SMILESOpenEye OEToolkits2.0.7CCc1ccc(cc1)NNc2ccc(cc2)CC(=O)NC(C(C)O)C(=O)NC3CC(CCNC(=O)CCC(NC3=O)C)O
Canonical SMILESCACTVS3.385 CCc1ccc(NNc2ccc(CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3C[C@@H](O)CCNC(=O)CC[C@H](C)NC3=O)cc2)cc1
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1ccc(cc1)NNc2ccc(cc2)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3C[C@H](CCNC(=O)CC[C@@H](NC3=O)C)O
InChIInChI1.06 InChI=1S/C31H44N6O6/c1-4-21-6-10-23(11-7-21)36-37-24-12-8-22(9-13-24)17-28(41)35-29(20(3)38)31(43)34-26-18-25(39)15-16-32-27(40)14-5-19(2)33-30(26)42/h6-13,19-20,25-26,29,36-39H,4-5,14-18H2,1-3H3,(H,32,40)(H,33,42)(H,34,43)(H,35,41)/t19-,20+,25-,26-,29-/m0/s1
InChIKeyInChI1.06 RFGUMPPDEDFOAF-HXNWBPOKSA-N

Related Resource References

Resource NameReference
PubChem 169491036