HU4

TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE

Created: 2007-01-09
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count5
Bond Count89
Aromatic Bond Count0
2D diagram of HU4
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Chemical Component Summary

NameTERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE
SynonymsKetoamide Inhibitor SCH571696, bound form
Systematic Name (OpenEye OEToolkits)tert-butyl N-[(1S)-2-[(1R,4S,5R)-4-[[(2S)-4-azanyl-1-cyclobutyl-3,4-bis(oxidanylidene)butan-2-yl]carbamoyl]-6,6-dimethyl-7-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxidanylidene-ethyl]carbamate
FormulaC29 H46 N4 O7
Molecular Weight562.698
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(OC2C3)(C)C)C(NC(=O)OC(C)(C)C)C4CCCCC4
SMILESCACTVS3.370CC(C)(C)OC(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3OC(C)(C)[CH]3[CH]2C(=O)N[CH](CC4CCC4)C(=O)C(N)=O
SMILESOpenEye OEToolkits1.7.6CC1(C2C(O1)CN(C2C(=O)NC(CC3CCC3)C(=O)C(=O)N)C(=O)C(C4CCCCC4)NC(=O)OC(C)(C)C)C
Canonical SMILESCACTVS3.370 CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3OC(C)(C)[C@@H]3[C@H]2C(=O)N[C@@H](CC4CCC4)C(=O)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC1([C@H]2[C@@H](O1)CN([C@@H]2C(=O)N[C@@H](CC3CCC3)C(=O)C(=O)N)C(=O)[C@H](C4CCCCC4)NC(=O)OC(C)(C)C)C
InChIInChI1.03 InChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-19-20(29(4,5)39-19)22(33)25(36)31-18(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18-,19-,20-,21-,22-/m0/s1
InChIKeyInChI1.03 WRVVRHORVNXEJF-YFNVTMOMSA-N

Related Resource References

Resource NameReference
PubChem 49867133