UNH

({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER

Created: 2005-07-27
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count103
Chiral Atom Count4
Bond Count104
Aromatic Bond Count6
2D diagram of UNH
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Chemical Component Summary

Name({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER
Systematic Name (OpenEye OEToolkits)2-methylpropyl N-[(1S)-2-[[(2S)-1-[[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-1,2-dioxo-hexan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamate
FormulaC35 H54 N6 O8
Molecular Weight686.839
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(N)C(c1ccccc1)NC(=O)CNC(=O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCC(C)C)C2CCCCC2)CC(C)C)CCC
SMILESCACTVS3.341CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[CH](C(N)=O)c2ccccc2
SMILESOpenEye OEToolkits1.5.0CCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C2CCCCC2)NC(=O)OCC(C)C
Canonical SMILESCACTVS3.341 CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c2ccccc2
Canonical SMILESOpenEye OEToolkits1.5.0 CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChIInChI1.03 InChI=1S/C35H54N6O8/c1-6-13-25(30(43)34(47)37-19-27(42)40-28(31(36)44)23-14-9-7-10-15-23)38-32(45)26(18-21(2)3)39-33(46)29(24-16-11-8-12-17-24)41-35(48)49-20-22(4)5/h7,9-10,14-15,21-22,24-26,28-29H,6,8,11-13,16-20H2,1-5H3,(H2,36,44)(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,48)/t25-,26-,28-,29-/m0/s1
InChIKeyInChI1.03 CSOCTFLGSKTNFD-DZXSPZCNSA-N

Related Resource References

Resource NameReference
PubChem 11614538