H8E

benzyl-N-[(2S)-1-[[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]amino]-5-(2-methyl-2-phenylhydrazinyl)-1,5-dioxopentan-2-yl]carbamate

Created: 2018-11-23
Last modified:  2019-03-13

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count2
Bond Count90
Aromatic Bond Count18
2D diagram of H8E
Toggle HydrogenToggle Labels

Chemical Component Summary

Namebenzyl-N-[(2S)-1-[[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]amino]-5-(2-methyl-2-phenylhydrazinyl)-1,5-dioxopentan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)(phenylmethyl) ~{N}-[(2~{S})-1-[[(3~{S})-7-azanyl-1,2-bis(oxidanylidene)-1-[(phenylmethyl)amino]heptan-3-yl]amino]-5-(2-methyl-2-phenyl-hydrazinyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamate
FormulaC34 H42 N6 O6
Molecular Weight630.734
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(NC(=O)CC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3
SMILESOpenEye OEToolkits2.0.7CN(c1ccccc1)NC(=O)CCC(C(=O)NC(CCCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc3ccccc3
Canonical SMILESCACTVS3.385 CN(NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.7 CN(c1ccccc1)NC(=O)CC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc3ccccc3
InChIInChI1.03 InChI=1S/C34H42N6O6/c1-40(27-17-9-4-10-18-27)39-30(41)21-20-29(38-34(45)46-24-26-15-7-3-8-16-26)32(43)37-28(19-11-12-22-35)31(42)33(44)36-23-25-13-5-2-6-14-25/h2-10,13-18,28-29H,11-12,19-24,35H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,41)/t28-,29-/m0/s1
InChIKeyInChI1.03 XDVSKHGOOXWVDB-VMPREFPWSA-N

Related Resource References

Resource NameReference
PubChem 11273632