HU1

TERT-BUTYL {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE

Created: 2007-01-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count5
Bond Count88
Aromatic Bond Count0
2D diagram of HU1
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Chemical Component Summary

NameTERT-BUTYL {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE
SynonymsKetoamide Inhibitor SCH491762, bound form
Systematic Name (OpenEye OEToolkits)tert-butyl N-[(1S)-2-[(1S,4S,5R)-4-[[(2S)-4-azanyl-1-cyclobutyl-3,4-bis(oxidanylidene)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxidanylidene-ethyl]carbamate
FormulaC29 H46 N4 O6
Molecular Weight546.699
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C)C4CCCCC4
SMILESCACTVS3.370CC(C)(C)OC(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3[CH]([CH]2C(=O)N[CH](CC4CCC4)C(=O)C(N)=O)C3(C)C
SMILESOpenEye OEToolkits1.7.6CC1(C2C1C(N(C2)C(=O)C(C3CCCCC3)NC(=O)OC(C)(C)C)C(=O)NC(CC4CCC4)C(=O)C(=O)N)C
Canonical SMILESCACTVS3.370 CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)C(=O)C(N)=O)C3(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C3CCCCC3)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC4CCC4)C(=O)C(=O)N)C
InChIInChI1.03 InChI=1S/C29H46N4O6/c1-28(2,3)39-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-18-20(29(18,4)5)22(33)25(36)31-19(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 LFKITAOQQDIAJF-YFNVTMOMSA-N

Related Resource References

Resource NameReference
PubChem 49867131